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

C20H16ClF3N4O2S — CID 19643294

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

N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19643294) has the molecular formula C20H16ClF3N4O2S and a molecular weight of 468.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19643294
• Molecular Formula: C20H16ClF3N4O2S
• Molecular Weight: 468.89 g/mol
• Exact Mass: 468.06
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C20H16ClF3N4O2S/c1-2-9-28-18(12-3-6-14(7-4-12)30-19(23)24)26-27-20(28)31-11-17(29)25-13-5-8-16(22)15(21)10-13/h2-8,10,19H,1,9,11H2,(H,25,29)
• InChIKey: DUAYAXVOKHGCLX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.89
LogP ≤ 5	5.26
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-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19643294) is N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is DUAYAXVOKHGCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2S/c1-2-9-28-18(12-3-6-14(7-4-12)30-19(23)24)26-27-20(28)31-11-17(29)25-13-5-8-16(22)15(21)10-13/h2-8,10,19H,1,9,11H2,(H,25,29).

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

N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.89 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19643294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).