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

C12H8F2N4O2 — CID 136899097

IUPAC(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2ccc(F)cc2F)n2ncnc2N1
InChIInChI=1S/C12H8F2N4O2/c13-6-1-2-7(8(14)3-6)10-4-9(11(19)20)17-12-15-5-16-18(10)12/h1-5,10H,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKeyJUTIHAJWNAEIRW-JTQLQIEISA-N
MW278.22 g/mol
LogP1.54
Rot. Bonds2

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

(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136899097) has the molecular formula C12H8F2N4O2 and a molecular weight of 278.22 g/mol. Its IUPAC name is (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136899097
Molecular FormulaC12H8F2N4O2
Molecular Weight278.22 g/mol
Exact Mass278.06
IUPAC Name(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESO=C(O)C1=C[C@@H](c2ccc(F)cc2F)n2ncnc2N1
InChIInChI=1S/C12H8F2N4O2/c13-6-1-2-7(8(14)3-6)10-4-9(11(19)20)17-12-15-5-16-18(10)12/h1-5,10H,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKeyJUTIHAJWNAEIRW-JTQLQIEISA-N
XLogP1.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(2,5-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136689140
(7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136832305
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2537759
(7R)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136675995
(7S)-7-(2-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136719822
7-(3-bromo-4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647289
(7S)-7-(4-hydroxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136813893
(7S)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136899092
(7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136882532
(7R)-3-[(3-chlorophenyl)carbamoyl]-7-(2,4-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698558
(7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136918178
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136899097) is (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@@H](c2ccc(F)cc2F)n2ncnc2N1.
What is the InChIKey of (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is JUTIHAJWNAEIRW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H8F2N4O2/c13-6-1-2-7(8(14)3-6)10-4-9(11(19)20)17-12-15-5-16-18(10)12/h1-5,10H,(H,19,20)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136899097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).