2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C16H14F3N5O2S — CID 5240349

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC1CC(C(F)(F)F)n2ncnc2N1C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C16H14F3N5O2S/c1-9-6-12(16(17,18)19)24-14(20-8-21-24)23(9)13(25)7-27-15-22-10-4-2-3-5-11(10)26-15/h2-5,8-9,12H,6-7H2,1H3
InChIKeyNUQCBJNKTMSTIO-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.44
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 5240349) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID5240349
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC1CC(C(F)(F)F)n2ncnc2N1C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C16H14F3N5O2S/c1-9-6-12(16(17,18)19)24-14(20-8-21-24)23(9)13(25)7-27-15-22-10-4-2-3-5-11(10)26-15/h2-5,8-9,12H,6-7H2,1H3
InChIKeyNUQCBJNKTMSTIO-UHFFFAOYSA-N
XLogP3.44
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone 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-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 5240349) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is CC1CC(C(F)(F)F)n2ncnc2N1C(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is NUQCBJNKTMSTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c1-9-6-12(16(17,18)19)24-14(20-8-21-24)23(9)13(25)7-27-15-22-10-4-2-3-5-11(10)26-15/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 397.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 5240349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).