N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21ClN4OS — CID 31784692

About N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 31784692) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 31784692
• Molecular Formula: C20H21ClN4OS
• Molecular Weight: 400.94 g/mol
• Exact Mass: 400.11
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C20H21ClN4OS/c1-13(2)15-7-9-16(10-8-15)25-12-22-24-20(25)27-11-19(26)23-18-6-4-5-17(21)14(18)3/h4-10,12-13H,11H2,1-3H3,(H,23,26)
• InChIKey: IKVQAPYNGVZIJM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.94
LogP ≤ 5	5.08
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-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 31784692) is N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1ccc(C(C)C)cc1.

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

The InChIKey is IKVQAPYNGVZIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13(2)15-7-9-16(10-8-15)25-12-22-24-20(25)27-11-19(26)23-18-6-4-5-17(21)14(18)3/h4-10,12-13H,11H2,1-3H3,(H,23,26).

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

N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 400.94 g/mol, XLogP of 5.08, 6 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-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 31784692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).