N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C18H27N5OS — CID 8849427

About N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 8849427) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• PubChem CID: 8849427
• Molecular Formula: C18H27N5OS
• Molecular Weight: 361.52 g/mol
• Exact Mass: 361.19
• IUPAC Name: N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• SMILES: C=CCn1c(SCC(=O)N(C)C(C)(C)C#N)nnc1C1CCCCC1
• InChI: InChI=1S/C18H27N5OS/c1-5-11-23-16(14-9-7-6-8-10-14)20-21-17(23)25-12-15(24)22(4)18(2,3)13-19/h5,14H,1,6-12H2,2-4H3
• InChIKey: DBCDAAGNEJMCDY-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 74.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.52
LogP ≤ 5	3.36
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-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?

The IUPAC name of N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 8849427) is N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

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

The canonical SMILES for N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is C=CCn1c(SCC(=O)N(C)C(C)(C)C#N)nnc1C1CCCCC1.

What is the InChIKey of N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?

The InChIKey is DBCDAAGNEJMCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-5-11-23-16(14-9-7-6-8-10-14)20-21-17(23)25-12-15(24)22(4)18(2,3)13-19/h5,14H,1,6-12H2,2-4H3.

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

N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 361.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanopropan-2-yl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 8849427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).