3,5-dimethyltriazole-4-carbaldehyde

C5H7N3O — CID 28951137

IUPAC3,5-dimethyltriazole-4-carbaldehyde
SMILESCc1nnn(C)c1C=O
InChIInChI=1S/C5H7N3O/c1-4-5(3-9)8(2)7-6-4/h3H,1-2H3
InChIKeyMWPMSUQTEIZTST-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.06
Rot. Bonds1

About 3,5-dimethyltriazole-4-carbaldehyde

3,5-dimethyltriazole-4-carbaldehyde (PubChem CID 28951137) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 3,5-dimethyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyltriazole-4-carbaldehyde
PubChem CID28951137
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name3,5-dimethyltriazole-4-carbaldehyde
SMILESCc1nnn(C)c1C=O
InChIInChI=1S/C5H7N3O/c1-4-5(3-9)8(2)7-6-4/h3H,1-2H3
InChIKeyMWPMSUQTEIZTST-UHFFFAOYSA-N
XLogP-0.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyltriazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyltriazole-4-carbaldehyde (CID 28951137) is 3,5-dimethyltriazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyltriazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyltriazole-4-carbaldehyde is Cc1nnn(C)c1C=O.
What is the InChIKey of 3,5-dimethyltriazole-4-carbaldehyde?
The InChIKey is MWPMSUQTEIZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4-5(3-9)8(2)7-6-4/h3H,1-2H3.
What are the key properties of 3,5-dimethyltriazole-4-carbaldehyde?
3,5-dimethyltriazole-4-carbaldehyde has a molecular weight of 125.13 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyltriazole-4-carbaldehyde is sourced from PubChem (CID 28951137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).