N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H29ClN4OS — CID 19213251

About N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19213251) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19213251
• Molecular Formula: C29H29ClN4OS
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1
• InChI: InChI=1S/C29H29ClN4OS/c1-20-25(30)13-8-14-26(20)31-27(35)19-36-29-33-32-28(34(29)24-11-6-3-7-12-24)23-17-15-22(16-18-23)21-9-4-2-5-10-21/h2,4-5,8-10,13-18,24H,3,6-7,11-12,19H2,1H3,(H,31,35)
• InChIKey: LPJGJLGDRULPOS-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19213251) is N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LPJGJLGDRULPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c1-20-25(30)13-8-14-26(20)31-27(35)19-36-29-33-32-28(34(29)24-11-6-3-7-12-24)23-17-15-22(16-18-23)21-9-4-2-5-10-21/h2,4-5,8-10,13-18,24H,3,6-7,11-12,19H2,1H3,(H,31,35).

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.10 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19213251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).