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1-((2S，3S)-2-(Benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1，2，4-triazol-5(4H)-one - ≥99%, high purity , CAS No.184177-83-1

COA

Grade & Purity:

≥99%

Cas Number: 184177-83-1
Molecular Weight: 513.63
PubChem CID: 46223297

In stock

Item Number

P732670

Grouped product items
SKU	Size	Availability	Price	Qty
P732670-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$108.90
P732670-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$353.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazinanes
    - Subclass Piperazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpiperazines
Alternative Parents	N-arylpiperazines Phenyl-1,2,4-triazoles Benzylethers p-Aminophenols Dialkylarylamines Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpiperazine - N-arylpiperazine - Phenyltriazole - Phenyl-1,2,4-triazole - Benzylether - Aminophenol - P-aminophenol - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Triazole - Azole - 1,2,4-triazole - Heteroaromatic compound - Tertiary amine - Dialkyl ether - Ether - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
INCHI	InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
InChIKey	QLRPRKJUMRQTOV-IADCTJSHSA-N
Smiles	CCC(C(C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
Isomeric SMILES	CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
PubChem CID	46223297
Molecular Weight	513.63

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	513.600 g/mol
XLogP3	5.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	513.274 Da
Monoisotopic Mass	513.274 Da
Topological Polar Surface Area	71.900 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	766.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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