4-amino-1,2,4-triazole-3,5-dicarboxylic acid

C4H4N4O4 — CID 19014021

IUPAC4-amino-1,2,4-triazole-3,5-dicarboxylic acid
SMILESNn1c(C(=O)O)nnc1C(=O)O
InChIInChI=1S/C4H4N4O4/c5-8-1(3(9)10)6-7-2(8)4(11)12/h5H2,(H,9,10)(H,11,12)
InChIKeyJPKFMSXLYUZRBA-UHFFFAOYSA-N
MW172.10 g/mol
LogP-1.61
Rot. Bonds2

About 4-amino-1,2,4-triazole-3,5-dicarboxylic acid

4-amino-1,2,4-triazole-3,5-dicarboxylic acid (PubChem CID 19014021) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 4-amino-1,2,4-triazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-1,2,4-triazole-3,5-dicarboxylic acid
PubChem CID19014021
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name4-amino-1,2,4-triazole-3,5-dicarboxylic acid
SMILESNn1c(C(=O)O)nnc1C(=O)O
InChIInChI=1S/C4H4N4O4/c5-8-1(3(9)10)6-7-2(8)4(11)12/h5H2,(H,9,10)(H,11,12)
InChIKeyJPKFMSXLYUZRBA-UHFFFAOYSA-N
XLogP-1.61
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-1,2,4-triazole-3,5-dicarboxylic 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 4-amino-1,2,4-triazole-3,5-dicarboxylic acid?
The IUPAC name of 4-amino-1,2,4-triazole-3,5-dicarboxylic acid (CID 19014021) is 4-amino-1,2,4-triazole-3,5-dicarboxylic acid.
What is the SMILES notation for 4-amino-1,2,4-triazole-3,5-dicarboxylic acid?
The canonical SMILES for 4-amino-1,2,4-triazole-3,5-dicarboxylic acid is Nn1c(C(=O)O)nnc1C(=O)O.
What is the InChIKey of 4-amino-1,2,4-triazole-3,5-dicarboxylic acid?
The InChIKey is JPKFMSXLYUZRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c5-8-1(3(9)10)6-7-2(8)4(11)12/h5H2,(H,9,10)(H,11,12).
What are the key properties of 4-amino-1,2,4-triazole-3,5-dicarboxylic acid?
4-amino-1,2,4-triazole-3,5-dicarboxylic acid has a molecular weight of 172.10 g/mol, XLogP of -1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,2,4-triazole-3,5-dicarboxylic acid is sourced from PubChem (CID 19014021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).