5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide

C19H17N7O — CID 16649416

IUPAC5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide
SMILESCc1cnnn1-c1ccc(NC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H17N7O/c1-13-12-20-23-25(13)17-10-8-15(9-11-17)21-19(27)18-14(2)26(24-22-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,27)
InChIKeyKRBVELWMWOPQQW-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.72
Rot. Bonds4

About 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide

5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide (PubChem CID 16649416) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide
PubChem CID16649416
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide
SMILESCc1cnnn1-c1ccc(NC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C19H17N7O/c1-13-12-20-23-25(13)17-10-8-15(9-11-17)21-19(27)18-14(2)26(24-22-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,27)
InChIKeyKRBVELWMWOPQQW-UHFFFAOYSA-N
XLogP2.72
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide (CID 16649416) is 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide is Cc1cnnn1-c1ccc(NC(=O)c2nnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is KRBVELWMWOPQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-13-12-20-23-25(13)17-10-8-15(9-11-17)21-19(27)18-14(2)26(24-22-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,27).
What are the key properties of 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide?
5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(5-methyltriazol-1-yl)phenyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 16649416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).