2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid

C10H10N5O2+ — CID 154673538

IUPAC2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid
SMILESNc1nncc(-c2cc[n+](CC(=O)O)cc2)n1
InChIInChI=1S/C10H9N5O2/c11-10-13-8(5-12-14-10)7-1-3-15(4-2-7)6-9(16)17/h1-5H,6H2,(H2-,11,13,14,16,17)/p+1
InChIKeyUXJGXAKZJMZDDR-UHFFFAOYSA-O
MW232.22 g/mol
LogP-0.51
Rot. Bonds3

About 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid

2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673538) has the molecular formula C10H10N5O2+ and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid
PubChem CID154673538
Molecular FormulaC10H10N5O2+
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC Name2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid
SMILESNc1nncc(-c2cc[n+](CC(=O)O)cc2)n1
InChIInChI=1S/C10H9N5O2/c11-10-13-8(5-12-14-10)7-1-3-15(4-2-7)6-9(16)17/h1-5H,6H2,(H2-,11,13,14,16,17)/p+1
InChIKeyUXJGXAKZJMZDDR-UHFFFAOYSA-O
XLogP-0.51
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid (CID 154673538) is 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid is Nc1nncc(-c2cc[n+](CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid?
The InChIKey is UXJGXAKZJMZDDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N5O2/c11-10-13-8(5-12-14-10)7-1-3-15(4-2-7)6-9(16)17/h1-5H,6H2,(H2-,11,13,14,16,17)/p+1.
What are the key properties of 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid?
2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid has a molecular weight of 232.22 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).