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

C18H16F2N4OS3 — CID 112770683

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 112770683) has the molecular formula C18H16F2N4OS3 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 112770683
• Molecular Formula: C18H16F2N4OS3
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.05
• IUPAC Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1cccs1
• InChI: InChI=1S/C18H16F2N4OS3/c1-2-9-24-16(14-4-3-10-26-14)22-23-18(24)27-11-15(25)21-12-5-7-13(8-6-12)28-17(19)20/h2-8,10,17H,1,9,11H2,(H,21,25)
• InChIKey: ZGGQLJMVJFRHOI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 112770683) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1cccs1.

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

The InChIKey is ZGGQLJMVJFRHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS3/c1-2-9-24-16(14-4-3-10-26-14)22-23-18(24)27-11-15(25)21-12-5-7-13(8-6-12)28-17(19)20/h2-8,10,17H,1,9,11H2,(H,21,25).

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 112770683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).