(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C25H30N4OS — CID 25319565

About (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 25319565) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
• PubChem CID: 25319565
• Molecular Formula: C25H30N4OS
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.21
• IUPAC Name: (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CCCCC3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C25H30N4OS/c1-18-13-15-22(16-14-18)26-24(30)19(2)31-25-28-27-23(21-11-7-4-8-12-21)29(25)17-20-9-5-3-6-10-20/h3,5-6,9-10,13-16,19,21H,4,7-8,11-12,17H2,1-2H3,(H,26,30)/t19-/m1/s1
• InChIKey: GMTRRTYCTNORLV-LJQANCHMSA-N
• XLogP: 5.80
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?

The IUPAC name of (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 25319565) is (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?

The canonical SMILES for (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CCCCC3)n2Cc2ccccc2)cc1.

What is the InChIKey of (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?

The InChIKey is GMTRRTYCTNORLV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-18-13-15-22(16-14-18)26-24(30)19(2)31-25-28-27-23(21-11-7-4-8-12-21)29(25)17-20-9-5-3-6-10-20/h3,5-6,9-10,13-16,19,21H,4,7-8,11-12,17H2,1-2H3,(H,26,30)/t19-/m1/s1.

What are the key properties of (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?

(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 434.61 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 25319565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).