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

C24H23ClN4OS2 — CID 4543888

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

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 4543888) has the molecular formula C24H23ClN4OS2 and a molecular weight of 483.06 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 4543888
• Molecular Formula: C24H23ClN4OS2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.10
• IUPAC Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)c2cccs2)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C24H23ClN4OS2/c1-15-7-4-5-8-18(15)14-32-24-28-27-22(17(3)26-23(30)21-9-6-12-31-21)29(24)20-13-19(25)11-10-16(20)2/h4-13,17H,14H2,1-3H3,(H,26,30)
• InChIKey: JDSAWWAZAGVPFX-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.06
LogP ≤ 5	6.38
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-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 4543888) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)c2cccs2)n1-c1cc(Cl)ccc1C.

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

The InChIKey is JDSAWWAZAGVPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS2/c1-15-7-4-5-8-18(15)14-32-24-28-27-22(17(3)26-23(30)21-9-6-12-31-21)29(24)20-13-19(25)11-10-16(20)2/h4-13,17H,14H2,1-3H3,(H,26,30).

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

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 483.06 g/mol, XLogP of 6.38, 7 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-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4543888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).