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Pecavaptan , Vasopressin V2 receptor antagonist, CAS No.1914998-56-3, Vasotocin V2 receptor antagonist
Basic Description
Synonyms
Pecavaptan | AZXOTZCWQDJCLY-SJCJKPOMSA-N | 3H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-2-((1-(3-chlorophenyl)-5-((1S)-1-hydroxyethyl)-1H-1,2,4-triazol-3-yl)methyl)-2,4-dihydro-4-((2S)-3,3,3-trifluoro-2-hydroxypropyl)- | BAY 1753011 | UNII-44Q500OSL4 | 44Q5
Action Type
ANTAGONIST
Mechanism of action
Vasotocin V2 receptor antagonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Triazolones
Direct Parent
Aryl 1,2,4-triazolones
Alternative Parents
Phenyl-1,2,4-triazoles Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary alcohols Fluorohydrins Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl 1,2,4-triazol-3-one - Phenyl-1,2,4-triazole - Phenyltriazole - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Secondary alcohol - Halohydrin - Fluorohydrin - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl group.
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
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
INCHI
InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1
InChIKey
AZXOTZCWQDJCLY-SJCJKPOMSA-N
Smiles
CC(C1=NC(=NN1C2=CC(=CC=C2)Cl)CN3C(=O)N(C(=N3)C4=CC=C(C=C4)Cl)CC(C(F)(F)F)O)O
Isomeric SMILES
C[C@@H](C1=NC(=NN1C2=CC(=CC=C2)Cl)CN3C(=O)N(C(=N3)C4=CC=C(C=C4)Cl)C[C@@H](C(F)(F)F)O)O
PubChem CID
121301508
Molecular Weight
543.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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