(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C13H13N5O2 — CID 136719522

IUPAC(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCc1nc2n(n1)[C@H](c1cccnc1)C=C(C(=O)O)N2
InChIInChI=1S/C13H13N5O2/c1-2-11-16-13-15-9(12(19)20)6-10(18(13)17-11)8-4-3-5-14-7-8/h3-7,10H,2H2,1H3,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKeyTVTXWBJMJLTKRE-JTQLQIEISA-N
MW271.28 g/mol
LogP1.22
Rot. Bonds3

About (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136719522) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136719522
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCc1nc2n(n1)[C@H](c1cccnc1)C=C(C(=O)O)N2
InChIInChI=1S/C13H13N5O2/c1-2-11-16-13-15-9(12(19)20)6-10(18(13)17-11)8-4-3-5-14-7-8/h3-7,10H,2H2,1H3,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKeyTVTXWBJMJLTKRE-JTQLQIEISA-N
XLogP1.22
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

(7R)-7-(3-chlorophenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135952455
(7S)-7-(3,4-dihydroxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136676014
(7S)-7-(4-hydroxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136915748
2-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135646714
(7R)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136675995
(7R)-7-(2-methoxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135937831
N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970482
(7R)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763736
(7S)-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668382
(7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136832305
2-(3-hydroxypropyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718812
(7R)-2-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135886204

Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136719522) is (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is CCc1nc2n(n1)[C@H](c1cccnc1)C=C(C(=O)O)N2.
What is the InChIKey of (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is TVTXWBJMJLTKRE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N5O2/c1-2-11-16-13-15-9(12(19)20)6-10(18(13)17-11)8-4-3-5-14-7-8/h3-7,10H,2H2,1H3,(H,19,20)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136719522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).