2-methyltriazole-4-carbaldehyde

C4H5N3O — CID 89402065

IUPAC2-methyltriazole-4-carbaldehyde
SMILESCn1ncc(C=O)n1
InChIInChI=1S/C4H5N3O/c1-7-5-2-4(3-8)6-7/h2-3H,1H3
InChIKeyADIHVKJNUPTHMC-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.37
Rot. Bonds1

About 2-methyltriazole-4-carbaldehyde

2-methyltriazole-4-carbaldehyde (PubChem CID 89402065) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 2-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyltriazole-4-carbaldehyde
PubChem CID89402065
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name2-methyltriazole-4-carbaldehyde
SMILESCn1ncc(C=O)n1
InChIInChI=1S/C4H5N3O/c1-7-5-2-4(3-8)6-7/h2-3H,1H3
InChIKeyADIHVKJNUPTHMC-UHFFFAOYSA-N
XLogP-0.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyltriazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyltriazole-4-carbaldehyde?
The IUPAC name of 2-methyltriazole-4-carbaldehyde (CID 89402065) is 2-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 2-methyltriazole-4-carbaldehyde?
The canonical SMILES for 2-methyltriazole-4-carbaldehyde is Cn1ncc(C=O)n1.
What is the InChIKey of 2-methyltriazole-4-carbaldehyde?
The InChIKey is ADIHVKJNUPTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-7-5-2-4(3-8)6-7/h2-3H,1H3.
What are the key properties of 2-methyltriazole-4-carbaldehyde?
2-methyltriazole-4-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 89402065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).