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

C20H17ClF2N4O2S — CID 17262244

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

N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17262244) has the molecular formula C20H17ClF2N4O2S and a molecular weight of 450.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17262244
• Molecular Formula: C20H17ClF2N4O2S
• Molecular Weight: 450.90 g/mol
• Exact Mass: 450.07
• IUPAC Name: N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C20H17ClF2N4O2S/c1-2-11-27-18(13-7-9-14(10-8-13)29-19(22)23)25-26-20(27)30-12-17(28)24-16-6-4-3-5-15(16)21/h2-10,19H,1,11-12H2,(H,24,28)
• InChIKey: YIDYZNNVYSXYAM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.90
LogP ≤ 5	5.12
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-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17262244) is N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is YIDYZNNVYSXYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2S/c1-2-11-27-18(13-7-9-14(10-8-13)29-19(22)23)25-26-20(27)30-12-17(28)24-16-6-4-3-5-15(16)21/h2-10,19H,1,11-12H2,(H,24,28).

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

N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.90 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17262244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).