N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide

C18H16N6O — CID 71969366

IUPACN-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2nc[nH]c2c1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H16N6O/c1-12(17-10-24(23-22-17)14-5-3-2-4-6-14)21-18(25)13-7-8-15-16(9-13)20-11-19-15/h2-12H,1H3,(H,19,20)(H,21,25)
InChIKeyQSMLDVBDWPRRPF-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.63
Rot. Bonds4

About N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide

N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 71969366) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID71969366
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC NameN-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2nc[nH]c2c1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H16N6O/c1-12(17-10-24(23-22-17)14-5-3-2-4-6-14)21-18(25)13-7-8-15-16(9-13)20-11-19-15/h2-12H,1H3,(H,19,20)(H,21,25)
InChIKeyQSMLDVBDWPRRPF-UHFFFAOYSA-N
XLogP2.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-phenyltriazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 71917956
3-amino-N-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]pyrazine-2-carboxamide
CID 97089427
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
N-[1-(3-chlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 42905894
N-[1-(1-phenyltriazol-4-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119345694
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 26419597
(2S)-2-amino-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide
CID 119822438
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide (CID 71969366) is N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide is CC(NC(=O)c1ccc2nc[nH]c2c1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QSMLDVBDWPRRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-12(17-10-24(23-22-17)14-5-3-2-4-6-14)21-18(25)13-7-8-15-16(9-13)20-11-19-15/h2-12H,1H3,(H,19,20)(H,21,25).
What are the key properties of N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide?
N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 332.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-phenyltriazol-4-yl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71969366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).