1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide

C20H19ClN6O — CID 56900034

IUPAC1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc2nc(CN(C)C(=O)c3cn(Cc4ccc(Cl)cc4)nn3)[nH]c2c1
InChIInChI=1S/C20H19ClN6O/c1-13-3-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,23)
InChIKeyIBNUSAVICIYFSR-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.44
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide (PubChem CID 56900034) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide
PubChem CID56900034
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc2nc(CN(C)C(=O)c3cn(Cc4ccc(Cl)cc4)nn3)[nH]c2c1
InChIInChI=1S/C20H19ClN6O/c1-13-3-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,23)
InChIKeyIBNUSAVICIYFSR-UHFFFAOYSA-N
XLogP3.44
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide (CID 56900034) is 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide is Cc1ccc2nc(CN(C)C(=O)c3cn(Cc4ccc(Cl)cc4)nn3)[nH]c2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is IBNUSAVICIYFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-13-3-8-16-17(9-13)23-19(22-16)12-26(2)20(28)18-11-27(25-24-18)10-14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 394.87 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 56900034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).