1H-1,2,4-triazole-5-carbaldehyde

C3H3N3O — CID 22139674

IUPAC1H-1,2,4-triazole-5-carbaldehyde
SMILESO=Cc1ncn[nH]1
InChIInChI=1S/C3H3N3O/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6)
InChIKeyRFMOYZFGGVGWRW-UHFFFAOYSA-N
MW97.08 g/mol
LogP-0.38
Rot. Bonds1

About 1H-1,2,4-triazole-5-carbaldehyde

1H-1,2,4-triazole-5-carbaldehyde (PubChem CID 22139674) has the molecular formula C3H3N3O and a molecular weight of 97.08 g/mol. Its IUPAC name is 1H-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

Compound Name1H-1,2,4-triazole-5-carbaldehyde
PubChem CID22139674
Molecular FormulaC3H3N3O
Molecular Weight97.08 g/mol
Exact Mass97.03
IUPAC Name1H-1,2,4-triazole-5-carbaldehyde
SMILESO=Cc1ncn[nH]1
InChIInChI=1S/C3H3N3O/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6)
InChIKeyRFMOYZFGGVGWRW-UHFFFAOYSA-N
XLogP-0.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.08
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole-5-carbaldehyde?
The IUPAC name of 1H-1,2,4-triazole-5-carbaldehyde (CID 22139674) is 1H-1,2,4-triazole-5-carbaldehyde.
What is the SMILES notation for 1H-1,2,4-triazole-5-carbaldehyde?
The canonical SMILES for 1H-1,2,4-triazole-5-carbaldehyde is O=Cc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazole-5-carbaldehyde?
The InChIKey is RFMOYZFGGVGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6).
What are the key properties of 1H-1,2,4-triazole-5-carbaldehyde?
1H-1,2,4-triazole-5-carbaldehyde has a molecular weight of 97.08 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 22139674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).