3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine

C9H6F3N3O2S — CID 56616351

IUPAC3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine
SMILESCS(=O)(=O)c1nnc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C9H6F3N3O2S/c1-18(16,17)8-13-6-3-2-5(9(10,11)12)4-7(6)14-15-8/h2-4H,1H3
InChIKeyHAVGMDYANNOGHY-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.45
Rot. Bonds1

About 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine

3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine (PubChem CID 56616351) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine
PubChem CID56616351
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine
SMILESCS(=O)(=O)c1nnc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C9H6F3N3O2S/c1-18(16,17)8-13-6-3-2-5(9(10,11)12)4-7(6)14-15-8/h2-4H,1H3
InChIKeyHAVGMDYANNOGHY-UHFFFAOYSA-N
XLogP1.45
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine?
The IUPAC name of 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine (CID 56616351) is 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine.
What is the SMILES notation for 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine?
The canonical SMILES for 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine is CS(=O)(=O)c1nnc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine?
The InChIKey is HAVGMDYANNOGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c1-18(16,17)8-13-6-3-2-5(9(10,11)12)4-7(6)14-15-8/h2-4H,1H3.
What are the key properties of 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine?
3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine has a molecular weight of 277.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-7-(trifluoromethyl)-1,2,4-benzotriazine is sourced from PubChem (CID 56616351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).