N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide

C25H24N4O — CID 2512192

IUPACN-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H24N4O/c1-25(2,3)19-14-16-20(17-15-19)26-24(30)22-27-23(18-10-6-4-7-11-18)29(28-22)21-12-8-5-9-13-21/h4-17H,1-3H3,(H,26,30)
InChIKeyAMIYNIVKNFASEY-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.48
Rot. Bonds4

About N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide

N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 2512192) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID2512192
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H24N4O/c1-25(2,3)19-14-16-20(17-15-19)26-24(30)22-27-23(18-10-6-4-7-11-18)29(28-22)21-12-8-5-9-13-21/h4-17H,1-3H3,(H,26,30)
InChIKeyAMIYNIVKNFASEY-UHFFFAOYSA-N
XLogP5.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 2512192) is N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is AMIYNIVKNFASEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-25(2,3)19-14-16-20(17-15-19)26-24(30)22-27-23(18-10-6-4-7-11-18)29(28-22)21-12-8-5-9-13-21/h4-17H,1-3H3,(H,26,30).
What are the key properties of N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 2512192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).