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

C25H27N5O2S2 — CID 3528890

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

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide (PubChem CID 3528890) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
• PubChem CID: 3528890
• Molecular Formula: C25H27N5O2S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCNC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2OC)n1
• InChI: InChI=1S/C25H27N5O2S2/c1-3-4-14-26-24(31)19-16-33-23(27-19)17-34-25-29-28-22(15-18-10-6-5-7-11-18)30(25)20-12-8-9-13-21(20)32-2/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,26,31)
• InChIKey: FBFWUAXNFBZGDC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	5.15
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 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide (CID 3528890) is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2OC)n1.

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

The InChIKey is FBFWUAXNFBZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-3-4-14-26-24(31)19-16-33-23(27-19)17-34-25-29-28-22(15-18-10-6-5-7-11-18)30(25)20-12-8-9-13-21(20)32-2/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,26,31).

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

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide has a molecular weight of 493.66 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3528890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).