3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride

C17H10Cl2F2N4O3S — CID 123975611

About 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride

3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride (PubChem CID 123975611) has the molecular formula C17H10Cl2F2N4O3S and a molecular weight of 459.26 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride.

Molecular Properties

• Compound Name: 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride
• PubChem CID: 123975611
• Molecular Formula: C17H10Cl2F2N4O3S
• Molecular Weight: 459.26 g/mol
• Exact Mass: 457.98
• IUPAC Name: 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride
• SMILES: CS(=O)(=O)c1ccc(-c2nnc(C(F)=C(F)C(=O)Cl)n2-c2ccccc2Cl)nc1
• InChI: InChI=1S/C17H10Cl2F2N4O3S/c1-29(27,28)9-6-7-11(22-8-9)16-23-24-17(14(21)13(20)15(19)26)25(16)12-5-3-2-4-10(12)18/h2-8H,1H3
• InChIKey: VCUSULFMHORGRO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 94.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.26
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride?

The IUPAC name of 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride (CID 123975611) is 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride.

What is the SMILES notation for 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride?

The canonical SMILES for 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride is CS(=O)(=O)c1ccc(-c2nnc(C(F)=C(F)C(=O)Cl)n2-c2ccccc2Cl)nc1.

What is the InChIKey of 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride?

The InChIKey is VCUSULFMHORGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N4O3S/c1-29(27,28)9-6-7-11(22-8-9)16-23-24-17(14(21)13(20)15(19)26)25(16)12-5-3-2-4-10(12)18/h2-8H,1H3.

What are the key properties of 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride?

3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride has a molecular weight of 459.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]-2,3-difluoroprop-2-enoyl chloride is sourced from PubChem (CID 123975611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).