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

C12H13N5O2 — CID 104500698

IUPAC2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
SMILESNc1cc(N2CCn3cnnc3C2)ccc1C(=O)O
InChIInChI=1S/C12H13N5O2/c13-10-5-8(1-2-9(10)12(18)19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6,13H2,(H,18,19)
InChIKeyLXLSDSRIGSJJLQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.58
Rot. Bonds2

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

2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid (PubChem CID 104500698) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
PubChem CID104500698
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
SMILESNc1cc(N2CCn3cnnc3C2)ccc1C(=O)O
InChIInChI=1S/C12H13N5O2/c13-10-5-8(1-2-9(10)12(18)19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6,13H2,(H,18,19)
InChIKeyLXLSDSRIGSJJLQ-UHFFFAOYSA-N
XLogP0.58
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
The IUPAC name of 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid (CID 104500698) is 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid is Nc1cc(N2CCn3cnnc3C2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
The InChIKey is LXLSDSRIGSJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-10-5-8(1-2-9(10)12(18)19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6,13H2,(H,18,19).
What are the key properties of 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid?
2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid is sourced from PubChem (CID 104500698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).