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

C12H11BrN4O2 — CID 114888283

IUPAC2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCn2cnnc2C1
InChIInChI=1S/C12H11BrN4O2/c13-8-2-1-3-9(11(8)12(18)19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2,(H,18,19)
InChIKeyRGULBVCXDLPBBX-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.76
Rot. Bonds2

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

2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid (PubChem CID 114888283) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
PubChem CID114888283
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCn2cnnc2C1
InChIInChI=1S/C12H11BrN4O2/c13-8-2-1-3-9(11(8)12(18)19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2,(H,18,19)
InChIKeyRGULBVCXDLPBBX-UHFFFAOYSA-N
XLogP1.76
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid (CID 114888283) is 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid is O=C(O)c1c(Br)cccc1N1CCn2cnnc2C1.
What is the InChIKey of 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
The InChIKey is RGULBVCXDLPBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-8-2-1-3-9(11(8)12(18)19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2,(H,18,19).
What are the key properties of 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid has a molecular weight of 323.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid is sourced from PubChem (CID 114888283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).