2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

C12H11F3N6O2S — CID 175940570

IUPAC2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCS(=O)(=O)c1cn(C)nc1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C12H11F3N6O2S/c1-3-24(22,23)7-5-20(2)18-10(7)11-17-9-4-8(12(13,14)15)16-6-21(9)19-11/h4-6H,3H2,1-2H3
InChIKeyLANHDRHXFYGHJR-UHFFFAOYSA-N
MW360.32 g/mol
LogP1.34
Rot. Bonds3

About 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 175940570) has the molecular formula C12H11F3N6O2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID175940570
Molecular FormulaC12H11F3N6O2S
Molecular Weight360.32 g/mol
Exact Mass360.06
IUPAC Name2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCS(=O)(=O)c1cn(C)nc1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C12H11F3N6O2S/c1-3-24(22,23)7-5-20(2)18-10(7)11-17-9-4-8(12(13,14)15)16-6-21(9)19-11/h4-6H,3H2,1-2H3
InChIKeyLANHDRHXFYGHJR-UHFFFAOYSA-N
XLogP1.34
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 175940570) is 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is CCS(=O)(=O)c1cn(C)nc1-c1nc2cc(C(F)(F)F)ncn2n1.
What is the InChIKey of 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is LANHDRHXFYGHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6O2S/c1-3-24(22,23)7-5-20(2)18-10(7)11-17-9-4-8(12(13,14)15)16-6-21(9)19-11/h4-6H,3H2,1-2H3.
What are the key properties of 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 360.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 175940570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).