1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide

C18H18N4O — CID 18146602

IUPAC1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C18H18N4O/c1-13-8-9-14(2)16(10-13)19-18(23)17-12-22(21-20-17)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,23)
InChIKeyYYGMTYFAJOMHID-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.20
Rot. Bonds4

About 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide

1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide (PubChem CID 18146602) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide
PubChem CID18146602
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C18H18N4O/c1-13-8-9-14(2)16(10-13)19-18(23)17-12-22(21-20-17)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,23)
InChIKeyYYGMTYFAJOMHID-UHFFFAOYSA-N
XLogP3.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide (CID 18146602) is 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide is Cc1ccc(C)c(NC(=O)c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is YYGMTYFAJOMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-8-9-14(2)16(10-13)19-18(23)17-12-22(21-20-17)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,23).
What are the key properties of 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide?
1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,5-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 18146602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).