N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H29FN4O2S — CID 5126357

About N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5126357) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5126357
• Molecular Formula: C22H29FN4O2S
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.20
• IUPAC Name: N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC(C)C1C
• InChI: InChI=1S/C22H29FN4O2S/c1-4-12-27-20(13-29-18-10-8-17(23)9-11-18)25-26-22(27)30-14-21(28)24-19-7-5-6-15(2)16(19)3/h4,8-11,15-16,19H,1,5-7,12-14H2,2-3H3,(H,24,28)
• InChIKey: MAXSTYABBGDZLU-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	4.22
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-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5126357) is N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC(C)C1C.

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

The InChIKey is MAXSTYABBGDZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-4-12-27-20(13-29-18-10-8-17(23)9-11-18)25-26-22(27)30-14-21(28)24-19-7-5-6-15(2)16(19)3/h4,8-11,15-16,19H,1,5-7,12-14H2,2-3H3,(H,24,28).

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

N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 432.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylcyclohexyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5126357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).