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

C12H10F2N4O2 — CID 136775671

IUPAC7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)C(c1c(F)cccc1F)CCN2
InChIInChI=1S/C12H10F2N4O2/c13-6-2-1-3-7(14)9(6)8-4-5-15-12-16-10(11(19)20)17-18(8)12/h1-3,8H,4-5H2,(H,19,20)(H,15,16,17)
InChIKeyWGQSRBUDCFUYJH-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.66
Rot. Bonds2

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

7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 136775671) has the molecular formula C12H10F2N4O2 and a molecular weight of 280.23 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID136775671
Molecular FormulaC12H10F2N4O2
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)C(c1c(F)cccc1F)CCN2
InChIInChI=1S/C12H10F2N4O2/c13-6-2-1-3-7(14)9(6)8-4-5-15-12-16-10(11(19)20)17-18(8)12/h1-3,8H,4-5H2,(H,19,20)(H,15,16,17)
InChIKeyWGQSRBUDCFUYJH-UHFFFAOYSA-N
XLogP1.66
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775701
7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136775699
methyl 7-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775733
methyl 7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775739
7-(2,4-difluorophenyl)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709297
2-(azetidin-2-yl)-3-fluorobenzoic acid
CID 55297953
7-(2,6-difluorophenyl)-2-(2-methylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838792
7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 136840246
2-methyl-7-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840710
9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
CID 82395177
2-cyclobutyl-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840548
(7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol
CID 136837739

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 136775671) is 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2n(n1)C(c1c(F)cccc1F)CCN2.
What is the InChIKey of 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is WGQSRBUDCFUYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O2/c13-6-2-1-3-7(14)9(6)8-4-5-15-12-16-10(11(19)20)17-18(8)12/h1-3,8H,4-5H2,(H,19,20)(H,15,16,17).
What are the key properties of 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 280.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 136775671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).