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

C33H31ClN4OS2 — CID 42750959

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

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide (PubChem CID 42750959) has the molecular formula C33H31ClN4OS2 and a molecular weight of 599.23 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]-2-phenylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
• PubChem CID: 42750959
• Molecular Formula: C33H31ClN4OS2
• Molecular Weight: 599.23 g/mol
• Exact Mass: 598.16
• IUPAC Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
• SMILES: Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)CSc3ccccc3)n2-c2cc(Cl)ccc2C)c1
• InChI: InChI=1S/C33H31ClN4OS2/c1-23-10-9-13-26(18-23)21-41-33-37-36-32(38(33)30-20-27(34)17-16-24(30)2)29(19-25-11-5-3-6-12-25)35-31(39)22-40-28-14-7-4-8-15-28/h3-18,20,29H,19,21-22H2,1-2H3,(H,35,39)
• InChIKey: KTLXXKCEDLZDDP-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.23
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2-phenylsulfanylacetamide?

The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide (CID 42750959) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide.

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]-2-phenylsulfanylacetamide?

The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide is Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)CSc3ccccc3)n2-c2cc(Cl)ccc2C)c1.

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

The InChIKey is KTLXXKCEDLZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4OS2/c1-23-10-9-13-26(18-23)21-41-33-37-36-32(38(33)30-20-27(34)17-16-24(30)2)29(19-25-11-5-3-6-12-25)35-31(39)22-40-28-14-7-4-8-15-28/h3-18,20,29H,19,21-22H2,1-2H3,(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]-2-phenylsulfanylacetamide?

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide has a molecular weight of 599.23 g/mol, XLogP of 8.02, 11 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-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 42750959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).