2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine

C10H11F3N4S — CID 176739173

IUPAC2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)c1nc2cc(SC(F)(F)F)ncn2n1
InChIInChI=1S/C10H11F3N4S/c1-9(2,3)8-15-6-4-7(18-10(11,12)13)14-5-17(6)16-8/h4-5H,1-3H3
InChIKeyAFXUZFMBOKZQSP-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.03
Rot. Bonds1

About 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine

2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 176739173) has the molecular formula C10H11F3N4S and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID176739173
Molecular FormulaC10H11F3N4S
Molecular Weight276.29 g/mol
Exact Mass276.07
IUPAC Name2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)c1nc2cc(SC(F)(F)F)ncn2n1
InChIInChI=1S/C10H11F3N4S/c1-9(2,3)8-15-6-4-7(18-10(11,12)13)14-5-17(6)16-8/h4-5H,1-3H3
InChIKeyAFXUZFMBOKZQSP-UHFFFAOYSA-N
XLogP3.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 176739173) is 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine is CC(C)(C)c1nc2cc(SC(F)(F)F)ncn2n1.
What is the InChIKey of 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is AFXUZFMBOKZQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4S/c1-9(2,3)8-15-6-4-7(18-10(11,12)13)14-5-17(6)16-8/h4-5H,1-3H3.
What are the key properties of 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 276.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 176739173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).