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2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-propanol - Reagent Grade, high purity , CAS No.1060817-28-8
Basic Description
Synonyms
BS-36828 | MFCD11053946 | 1060817-28-8 | 2-(3,5-DIMETHYL-1H-1,2,4-TRIAZOL-1-YL)-1-PROPANOL | 2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol | DTXSID30672451 | 2-(3,5-DIMETHYL-1,2,4-TRIAZOL-1-YL)PROPAN-1-OL | 2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-1-pro
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Not available
Direct Parent
Triazoles
Alternative Parents
Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
2-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-ol
INCHI
InChI=1S/C7H13N3O/c1-5(4-11)10-7(3)8-6(2)9-10/h5,11H,4H2,1-3H3
InChIKey
NMMHSVSXQKZFIU-UHFFFAOYSA-N
Smiles
CC1=NN(C(=N1)C)C(C)CO
Isomeric SMILES
CC1=NN(C(=N1)C)C(C)CO
WGK Germany
3
PubChem CID
45791173
Molecular Weight
155.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
155.200 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
155.106 Da
Monoisotopic Mass
155.106 Da
Topological Polar Surface Area
50.900 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
131.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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