3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid

C13H13N6O2+ — CID 154673320

IUPAC3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCc1nnc2c(-c3cc[n+](CCC(=O)O)nc3)nccn12
InChIInChI=1S/C13H12N6O2/c1-9-16-17-13-12(14-4-7-19(9)13)10-2-5-18(15-8-10)6-3-11(20)21/h2,4-5,7-8H,3,6H2,1H3/p+1
InChIKeyWEAFQRRUHLZHGS-UHFFFAOYSA-O
MW285.29 g/mol
LogP0.26
Rot. Bonds4

About 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 154673320) has the molecular formula C13H13N6O2+ and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID154673320
Molecular FormulaC13H13N6O2+
Molecular Weight285.29 g/mol
Exact Mass285.11
IUPAC Name3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCc1nnc2c(-c3cc[n+](CCC(=O)O)nc3)nccn12
InChIInChI=1S/C13H12N6O2/c1-9-16-17-13-12(14-4-7-19(9)13)10-2-5-18(15-8-10)6-3-11(20)21/h2,4-5,7-8H,3,6H2,1H3/p+1
InChIKeyWEAFQRRUHLZHGS-UHFFFAOYSA-O
XLogP0.26
TPSA97.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 154673320) is 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid is Cc1nnc2c(-c3cc[n+](CCC(=O)O)nc3)nccn12.
What is the InChIKey of 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is WEAFQRRUHLZHGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N6O2/c1-9-16-17-13-12(14-4-7-19(9)13)10-2-5-18(15-8-10)6-3-11(20)21/h2,4-5,7-8H,3,6H2,1H3/p+1.
What are the key properties of 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 154673320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).