3-cyano-1H-1,2,4-triazole-5-carboxylic acid

C4H2N4O2 — CID 12007257

IUPAC3-cyano-1H-1,2,4-triazole-5-carboxylic acid
SMILESN#Cc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C4H2N4O2/c5-1-2-6-3(4(9)10)8-7-2/h(H,9,10)(H,6,7,8)
InChIKeyDZBDQPNFNJVALH-UHFFFAOYSA-N
MW138.09 g/mol
LogP-0.63
Rot. Bonds1

About 3-cyano-1H-1,2,4-triazole-5-carboxylic acid

3-cyano-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 12007257) has the molecular formula C4H2N4O2 and a molecular weight of 138.09 g/mol. Its IUPAC name is 3-cyano-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID12007257
Molecular FormulaC4H2N4O2
Molecular Weight138.09 g/mol
Exact Mass138.02
IUPAC Name3-cyano-1H-1,2,4-triazole-5-carboxylic acid
SMILESN#Cc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C4H2N4O2/c5-1-2-6-3(4(9)10)8-7-2/h(H,9,10)(H,6,7,8)
InChIKeyDZBDQPNFNJVALH-UHFFFAOYSA-N
XLogP-0.63
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Carboxy-3-amino-1,2,4-triazole
CID 77200
4H-1,2,4-triazole-3,5-dicarboxylic acid
CID 14948771
3-Amino-1,2,4-triazole-5-carboxylic acid hydrate
CID 16211818
5-Methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 20649096
5-Nitro-1H-1,2,4-triazole-3-carboxylic acid
CID 135501350
5-(Trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid
CID 28948850
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162311801
3-(difluoromethyl)-1H-1,2,4-triazole-5-carboxylic acid
CID 165834197
5-Chloro-1H-1,2,4-triazole-3-carboxylic acid
CID 12007254
Sodium 3-amino-1,2,4-triazole-5-carboxylate
CID 23665693
Methyl 3-azido-1H-1,2,4-triazole-5-carboxylate
CID 136249052
5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate
CID 28948849

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-cyano-1H-1,2,4-triazole-5-carboxylic acid (CID 12007257) is 3-cyano-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-cyano-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-cyano-1H-1,2,4-triazole-5-carboxylic acid is N#Cc1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-cyano-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is DZBDQPNFNJVALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O2/c5-1-2-6-3(4(9)10)8-7-2/h(H,9,10)(H,6,7,8).
What are the key properties of 3-cyano-1H-1,2,4-triazole-5-carboxylic acid?
3-cyano-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 138.09 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 12007257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).