N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H34N4O2S — CID 19642382

About N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19642382) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19642382
• Molecular Formula: C25H34N4O2S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.24
• IUPAC Name: N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccc(OC2CCCC2)cc1
• InChI: InChI=1S/C25H34N4O2S/c1-2-17-29-24(19-13-15-22(16-14-19)31-21-11-7-8-12-21)27-28-25(29)32-18-23(30)26-20-9-5-3-4-6-10-20/h2,13-16,20-21H,1,3-12,17-18H2,(H,26,30)
• InChIKey: JTNXBWAIRYGXQQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19642382) is N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccc(OC2CCCC2)cc1.

What is the InChIKey of N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JTNXBWAIRYGXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-2-17-29-24(19-13-15-22(16-14-19)31-21-11-7-8-12-21)27-28-25(29)32-18-23(30)26-20-9-5-3-4-6-10-20/h2,13-16,20-21H,1,3-12,17-18H2,(H,26,30).

What are the key properties of N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.64 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19642382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).