N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C21H20ClN5O2S2 — CID 3997059

About N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3997059) has the molecular formula C21H20ClN5O2S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3997059
• Molecular Formula: C21H20ClN5O2S2
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.07
• IUPAC Name: N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCCNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C21H20ClN5O2S2/c1-2-3-9-23-20(28)16-12-30-18(24-16)13-31-21-26-25-19(17-8-5-10-29-17)27(21)15-7-4-6-14(22)11-15/h4-8,10-12H,2-3,9,13H2,1H3,(H,23,28)
• InChIKey: WYKCIBBWZAIZHH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.01
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3997059) is N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)n1.

What is the InChIKey of N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is WYKCIBBWZAIZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S2/c1-2-3-9-23-20(28)16-12-30-18(24-16)13-31-21-26-25-19(17-8-5-10-29-17)27(21)15-7-4-6-14(22)11-15/h4-8,10-12H,2-3,9,13H2,1H3,(H,23,28).

What are the key properties of N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3997059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).