N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

C26H26N4O — CID 42693177

IUPACN-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nc(CCc3ccccc3)n(-c3ccccc3C)n2)cc1C
InChIInChI=1S/C26H26N4O/c1-18-13-15-22(17-20(18)3)27-26(31)25-28-24(16-14-21-10-5-4-6-11-21)30(29-25)23-12-8-7-9-19(23)2/h4-13,15,17H,14,16H2,1-3H3,(H,27,31)
InChIKeyQWLFGMSAZDWLEG-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.23
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42693177) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
PubChem CID42693177
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC NameN-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nc(CCc3ccccc3)n(-c3ccccc3C)n2)cc1C
InChIInChI=1S/C26H26N4O/c1-18-13-15-22(17-20(18)3)27-26(31)25-28-24(16-14-21-10-5-4-6-11-21)30(29-25)23-12-8-7-9-19(23)2/h4-13,15,17H,14,16H2,1-3H3,(H,27,31)
InChIKeyQWLFGMSAZDWLEG-UHFFFAOYSA-N
XLogP5.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (CID 42693177) is N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2nc(CCc3ccccc3)n(-c3ccccc3C)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is QWLFGMSAZDWLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-18-13-15-22(17-20(18)3)27-26(31)25-28-24(16-14-21-10-5-4-6-11-21)30(29-25)23-12-8-7-9-19(23)2/h4-13,15,17H,14,16H2,1-3H3,(H,27,31).
What are the key properties of N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42693177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).