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

C5H6F3N3O2S — CID 21298098

IUPAC1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(C(F)(F)F)nc1S(C)(=O)=O
InChIInChI=1S/C5H6F3N3O2S/c1-11-4(14(2,12)13)9-3(10-11)5(6,7)8/h1-2H3
InChIKeySGFZQNVBBBWMDW-UHFFFAOYSA-N
MW229.18 g/mol
LogP0.24
Rot. Bonds1

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

1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 21298098) has the molecular formula C5H6F3N3O2S and a molecular weight of 229.18 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID21298098
Molecular FormulaC5H6F3N3O2S
Molecular Weight229.18 g/mol
Exact Mass229.01
IUPAC Name1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(C(F)(F)F)nc1S(C)(=O)=O
InChIInChI=1S/C5H6F3N3O2S/c1-11-4(14(2,12)13)9-3(10-11)5(6,7)8/h1-2H3
InChIKeySGFZQNVBBBWMDW-UHFFFAOYSA-N
XLogP0.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole (CID 21298098) is 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole is Cn1nc(C(F)(F)F)nc1S(C)(=O)=O.
What is the InChIKey of 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is SGFZQNVBBBWMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O2S/c1-11-4(14(2,12)13)9-3(10-11)5(6,7)8/h1-2H3.
What are the key properties of 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole?
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 229.18 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 21298098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).