7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C12H9F5N4 — CID 136709297

IUPAC7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CCNc3nc(C(F)(F)F)nn32)c(F)c1
InChIInChI=1S/C12H9F5N4/c13-6-1-2-7(8(14)5-6)9-3-4-18-11-19-10(12(15,16)17)20-21(9)11/h1-2,5,9H,3-4H2,(H,18,19,20)
InChIKeyHHUXNCGPXLEIAD-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.98
Rot. Bonds1

About 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136709297) has the molecular formula C12H9F5N4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136709297
Molecular FormulaC12H9F5N4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CCNc3nc(C(F)(F)F)nn32)c(F)c1
InChIInChI=1S/C12H9F5N4/c13-6-1-2-7(8(14)5-6)9-3-4-18-11-19-10(12(15,16)17)20-21(9)11/h1-2,5,9H,3-4H2,(H,18,19,20)
InChIKeyHHUXNCGPXLEIAD-UHFFFAOYSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

7-(4-methylphenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709344
7-thiophen-3-yl-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709305
7-(3-methylthiophen-2-yl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709306
2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709293
7-propan-2-yl-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709329
7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775671
2-[4-fluoro-2-(trifluoromethyl)phenyl]azetidine
CID 79016148
3-(2,4-difluorophenyl)-2-methylpyrrolidine
CID 62354967
2-methyl-7-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840700
methyl 2-[7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetate
CID 136775985
2-(2,4-difluorophenyl)pyrrolidin-1-amine
CID 83531554
7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 136840246

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136709297) is 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2CCNc3nc(C(F)(F)F)nn32)c(F)c1.
What is the InChIKey of 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HHUXNCGPXLEIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N4/c13-6-1-2-7(8(14)5-6)9-3-4-18-11-19-10(12(15,16)17)20-21(9)11/h1-2,5,9H,3-4H2,(H,18,19,20).
What are the key properties of 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 304.22 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136709297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).