4-amino-1,2,4-triazole-3-carbaldehyde

C3H4N4O — CID 174371172

IUPAC4-amino-1,2,4-triazole-3-carbaldehyde
SMILESNn1cnnc1C=O
InChIInChI=1S/C3H4N4O/c4-7-2-5-6-3(7)1-8/h1-2H,4H2
InChIKeyJIGQBVFVBQKDDR-UHFFFAOYSA-N
MW112.09 g/mol
LogP-1.20
Rot. Bonds1

About 4-amino-1,2,4-triazole-3-carbaldehyde

4-amino-1,2,4-triazole-3-carbaldehyde (PubChem CID 174371172) has the molecular formula C3H4N4O and a molecular weight of 112.09 g/mol. Its IUPAC name is 4-amino-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-1,2,4-triazole-3-carbaldehyde
PubChem CID174371172
Molecular FormulaC3H4N4O
Molecular Weight112.09 g/mol
Exact Mass112.04
IUPAC Name4-amino-1,2,4-triazole-3-carbaldehyde
SMILESNn1cnnc1C=O
InChIInChI=1S/C3H4N4O/c4-7-2-5-6-3(7)1-8/h1-2H,4H2
InChIKeyJIGQBVFVBQKDDR-UHFFFAOYSA-N
XLogP-1.20
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-amino-1,2,4-triazole-3-carbaldehyde (CID 174371172) is 4-amino-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-amino-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-amino-1,2,4-triazole-3-carbaldehyde is Nn1cnnc1C=O.
What is the InChIKey of 4-amino-1,2,4-triazole-3-carbaldehyde?
The InChIKey is JIGQBVFVBQKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O/c4-7-2-5-6-3(7)1-8/h1-2H,4H2.
What are the key properties of 4-amino-1,2,4-triazole-3-carbaldehyde?
4-amino-1,2,4-triazole-3-carbaldehyde has a molecular weight of 112.09 g/mol, XLogP of -1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174371172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).