5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde

C12H13N3O — CID 82198163

IUPAC5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccccc1C
InChIInChI=1S/C12H13N3O/c1-3-11-10(8-16)13-14-15(11)12-7-5-4-6-9(12)2/h4-8H,3H2,1-2H3
InChIKeyVCXFBXAHRNCWAW-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.95
Rot. Bonds3

About 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde

5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82198163) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
PubChem CID82198163
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCCc1c(C=O)nnn1-c1ccccc1C
InChIInChI=1S/C12H13N3O/c1-3-11-10(8-16)13-14-15(11)12-7-5-4-6-9(12)2/h4-8H,3H2,1-2H3
InChIKeyVCXFBXAHRNCWAW-UHFFFAOYSA-N
XLogP1.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.95
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-1-(2-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde (CID 82198163) is 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde is CCc1c(C=O)nnn1-c1ccccc1C.
What is the InChIKey of 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is VCXFBXAHRNCWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-3-11-10(8-16)13-14-15(11)12-7-5-4-6-9(12)2/h4-8H,3H2,1-2H3.
What are the key properties of 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde?
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 215.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82198163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).