3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole

C5H7F2N3O2S — CID 18931522

IUPAC3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCn1c(C(F)F)nnc1S(C)(=O)=O
InChIInChI=1S/C5H7F2N3O2S/c1-10-4(3(6)7)8-9-5(10)13(2,11)12/h3H,1-2H3
InChIKeyNCEIQKYDNCTJJZ-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.16
Rot. Bonds2

About 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole

3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole (PubChem CID 18931522) has the molecular formula C5H7F2N3O2S and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
PubChem CID18931522
Molecular FormulaC5H7F2N3O2S
Molecular Weight211.19 g/mol
Exact Mass211.02
IUPAC Name3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCn1c(C(F)F)nnc1S(C)(=O)=O
InChIInChI=1S/C5H7F2N3O2S/c1-10-4(3(6)7)8-9-5(10)13(2,11)12/h3H,1-2H3
InChIKeyNCEIQKYDNCTJJZ-UHFFFAOYSA-N
XLogP0.16
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole (CID 18931522) is 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole is Cn1c(C(F)F)nnc1S(C)(=O)=O.
What is the InChIKey of 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is NCEIQKYDNCTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O2S/c1-10-4(3(6)7)8-9-5(10)13(2,11)12/h3H,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole?
3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 211.19 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 18931522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).