2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid

C13H14N4O2 — CID 64575249

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2CCn3cnnc3C2)c(C(=O)O)c1
InChIInChI=1S/C13H14N4O2/c1-9-2-3-11(10(6-9)13(18)19)16-4-5-17-8-14-15-12(17)7-16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyCEHAZYYKTYLHBR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.30
Rot. Bonds2

About 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid (PubChem CID 64575249) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid
PubChem CID64575249
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2CCn3cnnc3C2)c(C(=O)O)c1
InChIInChI=1S/C13H14N4O2/c1-9-2-3-11(10(6-9)13(18)19)16-4-5-17-8-14-15-12(17)7-16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyCEHAZYYKTYLHBR-UHFFFAOYSA-N
XLogP1.30
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid (CID 64575249) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid is Cc1ccc(N2CCn3cnnc3C2)c(C(=O)O)c1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid?
The InChIKey is CEHAZYYKTYLHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-2-3-11(10(6-9)13(18)19)16-4-5-17-8-14-15-12(17)7-16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid is sourced from PubChem (CID 64575249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).