2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide

C18H20F2N4O2S — CID 55468207

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide (PubChem CID 55468207) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
• PubChem CID: 55468207
• Molecular Formula: C18H20F2N4O2S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.13
• IUPAC Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(OC(F)F)cc2)nnc1C1CC1
• InChI: InChI=1S/C18H20F2N4O2S/c1-2-9-24-16(13-5-6-13)22-23-18(24)27-11-15(25)21-10-12-3-7-14(8-4-12)26-17(19)20/h2-4,7-8,13,17H,1,5-6,9-11H2,(H,21,25)
• InChIKey: DZIXJHCBAQUJPC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	3.35
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 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide?

The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide (CID 55468207) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(OC(F)F)cc2)nnc1C1CC1.

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

The InChIKey is DZIXJHCBAQUJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-2-9-24-16(13-5-6-13)22-23-18(24)27-11-15(25)21-10-12-3-7-14(8-4-12)26-17(19)20/h2-4,7-8,13,17H,1,5-6,9-11H2,(H,21,25).

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 394.45 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 55468207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).