4,5-diamino-1,2,4-triazole-3-carboxylic acid

C3H5N5O2 — CID 130847623

IUPAC4,5-diamino-1,2,4-triazole-3-carboxylic acid
SMILESNc1nnc(C(=O)O)n1N
InChIInChI=1S/C3H5N5O2/c4-3-7-6-1(2(9)10)8(3)5/h5H2,(H2,4,7)(H,9,10)
InChIKeyDRNBLWLAIFZVIY-UHFFFAOYSA-N
MW143.11 g/mol
LogP-1.73
Rot. Bonds1

About 4,5-diamino-1,2,4-triazole-3-carboxylic acid

4,5-diamino-1,2,4-triazole-3-carboxylic acid (PubChem CID 130847623) has the molecular formula C3H5N5O2 and a molecular weight of 143.11 g/mol. Its IUPAC name is 4,5-diamino-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5-diamino-1,2,4-triazole-3-carboxylic acid
PubChem CID130847623
Molecular FormulaC3H5N5O2
Molecular Weight143.11 g/mol
Exact Mass143.04
IUPAC Name4,5-diamino-1,2,4-triazole-3-carboxylic acid
SMILESNc1nnc(C(=O)O)n1N
InChIInChI=1S/C3H5N5O2/c4-3-7-6-1(2(9)10)8(3)5/h5H2,(H2,4,7)(H,9,10)
InChIKeyDRNBLWLAIFZVIY-UHFFFAOYSA-N
XLogP-1.73
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.11
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-Carboxy-3-amino-1,2,4-triazole
CID 77200
methyl 5-amino-1H-(1,2,4)triazole-3-carboxylate
CID 77201
4H-1,2,4-triazole-3,5-dicarboxylic acid
CID 14948771
3-Amino-1,2,4-triazole-5-carboxylic acid hydrate
CID 16211818
1H-1,2,4-Triazole-3-carboxylic acid, 5-cyano-
CID 12007257
5-Chloro-1H-1,2,4-triazole-3-carboxylic acid
CID 12007254
Sodium 3-amino-1,2,4-triazole-5-carboxylate
CID 23665693
5-Amino-3-carboxy-1H-1,2,4-triazol-4-ium nitrate monohydrate
CID 139083417
3-(nitroamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 135470140
5-Bromo-1H-1,2,4-triazole-3-carboxylic acid
CID 12007255
4-Amino-1,2,4-triazole-3,5-dicarboxylic acid
CID 19014021
1-Amino-1H-1,2,4-triazole-3-carboxylic acid
CID 19980654

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4,5-diamino-1,2,4-triazole-3-carboxylic acid (CID 130847623) is 4,5-diamino-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4,5-diamino-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4,5-diamino-1,2,4-triazole-3-carboxylic acid is Nc1nnc(C(=O)O)n1N.
What is the InChIKey of 4,5-diamino-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DRNBLWLAIFZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N5O2/c4-3-7-6-1(2(9)10)8(3)5/h5H2,(H2,4,7)(H,9,10).
What are the key properties of 4,5-diamino-1,2,4-triazole-3-carboxylic acid?
4,5-diamino-1,2,4-triazole-3-carboxylic acid has a molecular weight of 143.11 g/mol, XLogP of -1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 130847623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).