4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide

C32H29ClN4OS — CID 98420115

About 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide (PubChem CID 98420115) has the molecular formula C32H29ClN4OS and a molecular weight of 553.13 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide.

Molecular Properties

• Compound Name: 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide
• PubChem CID: 98420115
• Molecular Formula: C32H29ClN4OS
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.18
• IUPAC Name: 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide
• SMILES: O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)N[C@@H](Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H29ClN4OS/c33-28-20-11-10-19-27(28)31-35-36-32(37(31)26-17-8-3-9-18-26)39-22-12-21-30(38)34-29(25-15-6-2-7-16-25)23-24-13-4-1-5-14-24/h1-11,13-20,29H,12,21-23H2,(H,34,38)/t29-/m0/s1
• InChIKey: MFJIYCDAZMMJFG-LJAQVGFWSA-N
• XLogP: 7.56
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide?

The IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide (CID 98420115) is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide.

What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide?

The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide is O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)N[C@@H](Cc1ccccc1)c1ccccc1.

What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide?

The InChIKey is MFJIYCDAZMMJFG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29ClN4OS/c33-28-20-11-10-19-27(28)31-35-36-32(37(31)26-17-8-3-9-18-26)39-22-12-21-30(38)34-29(25-15-6-2-7-16-25)23-24-13-4-1-5-14-24/h1-11,13-20,29H,12,21-23H2,(H,34,38)/t29-/m0/s1.

What are the key properties of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide?

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide has a molecular weight of 553.13 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide is sourced from PubChem (CID 98420115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).