1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H23N3OS2 — CID 7649258

About 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7649258) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 7649258
• Molecular Formula: C21H23N3OS2
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.13
• IUPAC Name: 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CCCCc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1
• InChI: InChI=1S/C21H23N3OS2/c1-2-3-5-15-7-9-16(10-8-15)18(25)14-27-21-23-22-20(19-6-4-13-26-19)24(21)17-11-12-17/h4,6-10,13,17H,2-3,5,11-12,14H2,1H3
• InChIKey: RAUJBTMMNHGZEL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7649258) is 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCCc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1.

What is the InChIKey of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is RAUJBTMMNHGZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-2-3-5-15-7-9-16(10-8-15)18(25)14-27-21-23-22-20(19-6-4-13-26-19)24(21)17-11-12-17/h4,6-10,13,17H,2-3,5,11-12,14H2,1H3.

What are the key properties of 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 397.57 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7649258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).