1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide

C18H15N5O — CID 134046112

IUPAC1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
SMILESN#CCc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C18H15N5O/c19-11-10-14-6-8-16(9-7-14)20-18(24)17-13-23(22-21-17)12-15-4-2-1-3-5-15/h1-9,13H,10,12H2,(H,20,24)
InChIKeyHDGGTAGICBBHIR-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.64
Rot. Bonds5

About 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide

1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide (PubChem CID 134046112) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
PubChem CID134046112
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
SMILESN#CCc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C18H15N5O/c19-11-10-14-6-8-16(9-7-14)20-18(24)17-13-23(22-21-17)12-15-4-2-1-3-5-15/h1-9,13H,10,12H2,(H,20,24)
InChIKeyHDGGTAGICBBHIR-UHFFFAOYSA-N
XLogP2.64
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
CID 31867870
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
CID 31868782
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
1-benzyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]triazole-4-carboxamide
CID 166215914
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
1-benzyl-N-[4-bromo-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 24620815

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide (CID 134046112) is 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide is N#CCc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide?
The InChIKey is HDGGTAGICBBHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c19-11-10-14-6-8-16(9-7-14)20-18(24)17-13-23(22-21-17)12-15-4-2-1-3-5-15/h1-9,13H,10,12H2,(H,20,24).
What are the key properties of 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide?
1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 134046112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).