N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide

C32H37ClN4O2S — CID 4603553

About N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide (PubChem CID 4603553) has the molecular formula C32H37ClN4O2S and a molecular weight of 577.19 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
• PubChem CID: 4603553
• Molecular Formula: C32H37ClN4O2S
• Molecular Weight: 577.19 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(OC)c3)n2-c2cc(Cl)ccc2C)cc1
• InChI: InChI=1S/C32H37ClN4O2S/c1-5-6-7-8-10-24-14-16-26(17-15-24)31(38)34-23(3)30-35-36-32(37(30)29-20-27(33)18-13-22(29)2)40-21-25-11-9-12-28(19-25)39-4/h9,11-20,23H,5-8,10,21H2,1-4H3,(H,34,38)
• InChIKey: KNWUVHCHBIHDED-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.19
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide?

The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide (CID 4603553) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide.

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

The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)NC(C)c2nnc(SCc3cccc(OC)c3)n2-c2cc(Cl)ccc2C)cc1.

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

The InChIKey is KNWUVHCHBIHDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2S/c1-5-6-7-8-10-24-14-16-26(17-15-24)31(38)34-23(3)30-35-36-32(37(30)29-20-27(33)18-13-22(29)2)40-21-25-11-9-12-28(19-25)39-4/h9,11-20,23H,5-8,10,21H2,1-4H3,(H,34,38).

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

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide has a molecular weight of 577.19 g/mol, XLogP of 8.14, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide is sourced from PubChem (CID 4603553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).