2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate

C4H6N4O2 — CID 137244196

IUPAC2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate
SMILESNc1n[nH]c(CC(=O)[O-])[nH+]1
InChIInChI=1S/C4H6N4O2/c5-4-6-2(7-8-4)1-3(9)10/h1H2,(H,9,10)(H3,5,6,7,8)
InChIKeyONMNOXQLJYNSKN-UHFFFAOYSA-N
MW142.12 g/mol
LogP-2.90
Rot. Bonds2

About 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate

2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate (PubChem CID 137244196) has the molecular formula C4H6N4O2 and a molecular weight of 142.12 g/mol. Its IUPAC name is 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate.

Molecular Properties

Compound Name2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate
PubChem CID137244196
Molecular FormulaC4H6N4O2
Molecular Weight142.12 g/mol
Exact Mass142.05
IUPAC Name2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate
SMILESNc1n[nH]c(CC(=O)[O-])[nH+]1
InChIInChI=1S/C4H6N4O2/c5-4-6-2(7-8-4)1-3(9)10/h1H2,(H,9,10)(H3,5,6,7,8)
InChIKeyONMNOXQLJYNSKN-UHFFFAOYSA-N
XLogP-2.90
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 5-2.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate 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-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate?
The IUPAC name of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate (CID 137244196) is 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate.
What is the SMILES notation for 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate?
The canonical SMILES for 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate is Nc1n[nH]c(CC(=O)[O-])[nH+]1.
What is the InChIKey of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate?
The InChIKey is ONMNOXQLJYNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2/c5-4-6-2(7-8-4)1-3(9)10/h1H2,(H,9,10)(H3,5,6,7,8).
What are the key properties of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate?
2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate has a molecular weight of 142.12 g/mol, XLogP of -2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate is sourced from PubChem (CID 137244196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).