N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide

C33H39ClN4OS — CID 4988846

About N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide (PubChem CID 4988846) has the molecular formula C33H39ClN4OS and a molecular weight of 575.22 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide.

Molecular Properties

• Compound Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
• PubChem CID: 4988846
• Molecular Formula: C33H39ClN4OS
• Molecular Weight: 575.22 g/mol
• Exact Mass: 574.25
• IUPAC Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
• SMILES: CCCCCCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C33H39ClN4OS/c1-4-5-6-7-11-17-31(39)35-29(21-26-14-9-8-10-15-26)32-36-37-33(40-23-27-16-12-13-24(2)20-27)38(32)30-22-28(34)19-18-25(30)3/h8-10,12-16,18-20,22,29H,4-7,11,17,21,23H2,1-3H3,(H,35,39)
• InChIKey: MITLEJOKDIHOGP-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.22
LogP ≤ 5	8.59
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 N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide (CID 4988846) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide.

What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide is CCCCCCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2cccc(C)c2)n1-c1cc(Cl)ccc1C.

What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

The InChIKey is MITLEJOKDIHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4OS/c1-4-5-6-7-11-17-31(39)35-29(21-26-14-9-8-10-15-26)32-36-37-33(40-23-27-16-12-13-24(2)20-27)38(32)30-22-28(34)19-18-25(30)3/h8-10,12-16,18-20,22,29H,4-7,11,17,21,23H2,1-3H3,(H,35,39).

What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide has a molecular weight of 575.22 g/mol, XLogP of 8.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide is sourced from PubChem (CID 4988846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).