2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C27H31N3O3 — CID 67876372

About 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 67876372) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 67876372
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• SMILES: CC(C)Cn1nc(C(=O)C2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C27H31N3O3/c1-18(2)17-30-24(28-26(29-30)25(31)21-8-4-3-5-9-21)16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)27(32)33/h6-7,10-15,18,21H,3-5,8-9,16-17H2,1-2H3,(H,32,33)
• InChIKey: OKTDHJBTXBSGPC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 67876372) is 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CC(C)Cn1nc(C(=O)C2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is OKTDHJBTXBSGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(2)17-30-24(28-26(29-30)25(31)21-8-4-3-5-9-21)16-19-12-14-20(15-13-19)22-10-6-7-11-23(22)27(32)33/h6-7,10-15,18,21H,3-5,8-9,16-17H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 445.56 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67876372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).