3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde

C13H15N3O — CID 105486843

IUPAC3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C(C)C)c2C=O)cc1
InChIInChI=1S/C13H15N3O/c1-9(2)13-12(8-17)16(15-14-13)11-6-4-10(3)5-7-11/h4-9H,1-3H3
InChIKeyNZAXFIRQXKFGPY-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.51
Rot. Bonds3

About 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde

3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 105486843) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID105486843
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCc1ccc(-n2nnc(C(C)C)c2C=O)cc1
InChIInChI=1S/C13H15N3O/c1-9(2)13-12(8-17)16(15-14-13)11-6-4-10(3)5-7-11/h4-9H,1-3H3
InChIKeyNZAXFIRQXKFGPY-UHFFFAOYSA-N
XLogP2.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.51
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-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde (CID 105486843) is 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde is Cc1ccc(-n2nnc(C(C)C)c2C=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is NZAXFIRQXKFGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(2)13-12(8-17)16(15-14-13)11-6-4-10(3)5-7-11/h4-9H,1-3H3.
What are the key properties of 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde?
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 105486843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).