5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole

C5H7F2N3O2S — CID 130634575

IUPAC5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1S(=O)(=O)CC(F)F
InChIInChI=1S/C5H7F2N3O2S/c1-10-5(8-3-9-10)13(11,12)2-4(6)7/h3-4H,2H2,1H3
InChIKeyHSIFPFYDZFEGAQ-UHFFFAOYSA-N
MW211.19 g/mol
LogP-0.15
Rot. Bonds3

About 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole

5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole (PubChem CID 130634575) has the molecular formula C5H7F2N3O2S and a molecular weight of 211.19 g/mol. Its IUPAC name is 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole
PubChem CID130634575
Molecular FormulaC5H7F2N3O2S
Molecular Weight211.19 g/mol
Exact Mass211.02
IUPAC Name5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1S(=O)(=O)CC(F)F
InChIInChI=1S/C5H7F2N3O2S/c1-10-5(8-3-9-10)13(11,12)2-4(6)7/h3-4H,2H2,1H3
InChIKeyHSIFPFYDZFEGAQ-UHFFFAOYSA-N
XLogP-0.15
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole (CID 130634575) is 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole is Cn1ncnc1S(=O)(=O)CC(F)F.
What is the InChIKey of 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole?
The InChIKey is HSIFPFYDZFEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O2S/c1-10-5(8-3-9-10)13(11,12)2-4(6)7/h3-4H,2H2,1H3.
What are the key properties of 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole?
5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole has a molecular weight of 211.19 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylsulfonyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 130634575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).