N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide

C24H32N4O2S — CID 78867177

About N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide

N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 78867177) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
• PubChem CID: 78867177
• Molecular Formula: C24H32N4O2S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.22
• IUPAC Name: N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
• SMILES: C=CCn1c(SCC(=O)N(C2CCC(C)CC2)C2CC2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C24H32N4O2S/c1-4-15-27-23(20-7-5-6-8-21(20)30-3)25-26-24(27)31-16-22(29)28(19-13-14-19)18-11-9-17(2)10-12-18/h4-8,17-19H,1,9-16H2,2-3H3
• InChIKey: IAOLVBIGUATYOX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
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-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?

The IUPAC name of N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (CID 78867177) is N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.

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

The canonical SMILES for N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is C=CCn1c(SCC(=O)N(C2CCC(C)CC2)C2CC2)nnc1-c1ccccc1OC.

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

The InChIKey is IAOLVBIGUATYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-15-27-23(20-7-5-6-8-21(20)30-3)25-26-24(27)31-16-22(29)28(19-13-14-19)18-11-9-17(2)10-12-18/h4-8,17-19H,1,9-16H2,2-3H3.

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

N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 440.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 78867177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).