1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide

C26H26N4O — CID 42693084

IUPAC1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2nc(CCc3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H26N4O/c1-19(2)21-14-16-22(17-15-21)27-26(31)25-28-24(18-13-20-9-5-3-6-10-20)30(29-25)23-11-7-4-8-12-23/h3-12,14-17,19H,13,18H2,1-2H3,(H,27,31)
InChIKeyRRJUDOQXUOHBGX-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.43
Rot. Bonds7

About 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide

1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42693084) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID42693084
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2nc(CCc3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H26N4O/c1-19(2)21-14-16-22(17-15-21)27-26(31)25-28-24(18-13-20-9-5-3-6-10-20)30(29-25)23-11-7-4-8-12-23/h3-12,14-17,19H,13,18H2,1-2H3,(H,27,31)
InChIKeyRRJUDOQXUOHBGX-UHFFFAOYSA-N
XLogP5.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide (CID 42693084) is 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide is CC(C)c1ccc(NC(=O)c2nc(CCc3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RRJUDOQXUOHBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-19(2)21-14-16-22(17-15-21)27-26(31)25-28-24(18-13-20-9-5-3-6-10-20)30(29-25)23-11-7-4-8-12-23/h3-12,14-17,19H,13,18H2,1-2H3,(H,27,31).
What are the key properties of 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide?
1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(2-phenylethyl)-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42693084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).