N-cyano-1-phenyltriazole-4-carboxamide

C10H7N5O — CID 79194691

IUPACN-cyano-1-phenyltriazole-4-carboxamide
SMILESN#CNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C10H7N5O/c11-7-12-10(16)9-6-15(14-13-9)8-4-2-1-3-5-8/h1-6H,(H,12,16)
InChIKeyKGFUPVDGGAHOKP-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.48
Rot. Bonds2

About N-cyano-1-phenyltriazole-4-carboxamide

N-cyano-1-phenyltriazole-4-carboxamide (PubChem CID 79194691) has the molecular formula C10H7N5O and a molecular weight of 213.20 g/mol. Its IUPAC name is N-cyano-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-cyano-1-phenyltriazole-4-carboxamide
PubChem CID79194691
Molecular FormulaC10H7N5O
Molecular Weight213.20 g/mol
Exact Mass213.07
IUPAC NameN-cyano-1-phenyltriazole-4-carboxamide
SMILESN#CNC(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C10H7N5O/c11-7-12-10(16)9-6-15(14-13-9)8-4-2-1-3-5-8/h1-6H,(H,12,16)
InChIKeyKGFUPVDGGAHOKP-UHFFFAOYSA-N
XLogP0.48
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 119627298
N'-(1-phenyltriazole-4-carbonyl)pyridine-2-carbohydrazide
CID 46407148
2-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61261546
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
N-(4-hydroxybutyl)-1-phenyltriazole-4-carboxamide
CID 106843500
N-(2-amino-2-oxo-1-phenylethyl)-1-phenyltriazole-4-carboxamide
CID 56811941
1-phenyl-N-(2,4,5-trichlorophenyl)triazole-4-carboxamide
CID 99586321
N'-(2-fluorobenzoyl)-1-phenyltriazole-4-carbohydrazide
CID 46422486
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
N-[(1-hydroxycycloheptyl)methyl]-1-phenyltriazole-4-carboxamide
CID 111433180
N-[(1R,2R)-2-hydroxycyclohexyl]-1-phenyltriazole-4-carboxamide
CID 104927751

Frequently Asked Questions

What is the IUPAC name of N-cyano-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-cyano-1-phenyltriazole-4-carboxamide (CID 79194691) is N-cyano-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-cyano-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-cyano-1-phenyltriazole-4-carboxamide is N#CNC(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-cyano-1-phenyltriazole-4-carboxamide?
The InChIKey is KGFUPVDGGAHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O/c11-7-12-10(16)9-6-15(14-13-9)8-4-2-1-3-5-8/h1-6H,(H,12,16).
What are the key properties of N-cyano-1-phenyltriazole-4-carboxamide?
N-cyano-1-phenyltriazole-4-carboxamide has a molecular weight of 213.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 79194691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).