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

C4H2N4O2 — CID 59771255

IUPAC5-isocyano-1H-1,2,4-triazole-3-carboxylic acid
SMILES[C-]#[N+]c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C4H2N4O2/c1-5-4-6-2(3(9)10)7-8-4/h(H,9,10)(H,6,7,8)
InChIKeyFHWBGBZVRGZIGR-UHFFFAOYSA-N
MW138.09 g/mol
LogP0.05
Rot. Bonds1

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

5-isocyano-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 59771255) has the molecular formula C4H2N4O2 and a molecular weight of 138.09 g/mol. Its IUPAC name is 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-isocyano-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID59771255
Molecular FormulaC4H2N4O2
Molecular Weight138.09 g/mol
Exact Mass138.02
IUPAC Name5-isocyano-1H-1,2,4-triazole-3-carboxylic acid
SMILES[C-]#[N+]c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C4H2N4O2/c1-5-4-6-2(3(9)10)7-8-4/h(H,9,10)(H,6,7,8)
InChIKeyFHWBGBZVRGZIGR-UHFFFAOYSA-N
XLogP0.05
TPSA83.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid (CID 59771255) is 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid is [C-]#[N+]c1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FHWBGBZVRGZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O2/c1-5-4-6-2(3(9)10)7-8-4/h(H,9,10)(H,6,7,8).
What are the key properties of 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid?
5-isocyano-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 138.09 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 59771255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).