4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide

C25H28Cl2N4OS — CID 42741981

About 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide (PubChem CID 42741981) has the molecular formula C25H28Cl2N4OS and a molecular weight of 503.50 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
• PubChem CID: 42741981
• Molecular Formula: C25H28Cl2N4OS
• Molecular Weight: 503.50 g/mol
• Exact Mass: 502.14
• IUPAC Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
• SMILES: O=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCCCC1
• InChI: InChI=1S/C25H28Cl2N4OS/c26-21-14-13-20(17-22(21)27)31-23(16-18-8-3-1-4-9-18)29-30-25(31)33-15-7-12-24(32)28-19-10-5-2-6-11-19/h1,3-4,8-9,13-14,17,19H,2,5-7,10-12,15-16H2,(H,28,32)
• InChIKey: IXAFUMLKHIWDMR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	6.49
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-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide?

The IUPAC name of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide (CID 42741981) is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide.

What is the SMILES notation for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide?

The canonical SMILES for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide is O=C(CCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCCCC1.

What is the InChIKey of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide?

The InChIKey is IXAFUMLKHIWDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4OS/c26-21-14-13-20(17-22(21)27)31-23(16-18-8-3-1-4-9-18)29-30-25(31)33-15-7-12-24(32)28-19-10-5-2-6-11-19/h1,3-4,8-9,13-14,17,19H,2,5-7,10-12,15-16H2,(H,28,32).

What are the key properties of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide?

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide has a molecular weight of 503.50 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide is sourced from PubChem (CID 42741981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).