5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde

C6H9N3O — CID 58764073

IUPAC5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCc1nc(C=O)n(C)n1
InChIInChI=1S/C6H9N3O/c1-3-5-7-6(4-10)9(2)8-5/h4H,3H2,1-2H3
InChIKeyCZWJGKDEHXBTAA-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.19
Rot. Bonds2

About 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde

5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 58764073) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID58764073
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCCc1nc(C=O)n(C)n1
InChIInChI=1S/C6H9N3O/c1-3-5-7-6(4-10)9(2)8-5/h4H,3H2,1-2H3
InChIKeyCZWJGKDEHXBTAA-UHFFFAOYSA-N
XLogP0.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.19
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 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde (CID 58764073) is 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde is CCc1nc(C=O)n(C)n1.
What is the InChIKey of 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is CZWJGKDEHXBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-3-5-7-6(4-10)9(2)8-5/h4H,3H2,1-2H3.
What are the key properties of 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde?
5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 139.16 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 58764073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).