5-methyl-2H-triazole-4-carbaldehyde

C4H5N3O — CID 58120769

IUPAC5-methyl-2H-triazole-4-carbaldehyde
SMILESCc1n[nH]nc1C=O
InChIInChI=1S/C4H5N3O/c1-3-4(2-8)6-7-5-3/h2H,1H3,(H,5,6,7)
InChIKeyJFSBTWPIEZSDPR-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.07
Rot. Bonds1

About 5-methyl-2H-triazole-4-carbaldehyde

5-methyl-2H-triazole-4-carbaldehyde (PubChem CID 58120769) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 5-methyl-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2H-triazole-4-carbaldehyde
PubChem CID58120769
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name5-methyl-2H-triazole-4-carbaldehyde
SMILESCc1n[nH]nc1C=O
InChIInChI=1S/C4H5N3O/c1-3-4(2-8)6-7-5-3/h2H,1H3,(H,5,6,7)
InChIKeyJFSBTWPIEZSDPR-UHFFFAOYSA-N
XLogP-0.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.07
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 5-methyl-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-methyl-2H-triazole-4-carbaldehyde (CID 58120769) is 5-methyl-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-2H-triazole-4-carbaldehyde is Cc1n[nH]nc1C=O.
What is the InChIKey of 5-methyl-2H-triazole-4-carbaldehyde?
The InChIKey is JFSBTWPIEZSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-3-4(2-8)6-7-5-3/h2H,1H3,(H,5,6,7).
What are the key properties of 5-methyl-2H-triazole-4-carbaldehyde?
5-methyl-2H-triazole-4-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 58120769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).