1-(4-propylphenyl)triazole-4-carbaldehyde

C12H13N3O — CID 66215014

IUPAC1-(4-propylphenyl)triazole-4-carbaldehyde
SMILESCCCc1ccc(-n2cc(C=O)nn2)cc1
InChIInChI=1S/C12H13N3O/c1-2-3-10-4-6-12(7-5-10)15-8-11(9-16)13-14-15/h4-9H,2-3H2,1H3
InChIKeySSXWLYKWNUWQLZ-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.03
Rot. Bonds4

About 1-(4-propylphenyl)triazole-4-carbaldehyde

1-(4-propylphenyl)triazole-4-carbaldehyde (PubChem CID 66215014) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(4-propylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-propylphenyl)triazole-4-carbaldehyde
PubChem CID66215014
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(4-propylphenyl)triazole-4-carbaldehyde
SMILESCCCc1ccc(-n2cc(C=O)nn2)cc1
InChIInChI=1S/C12H13N3O/c1-2-3-10-4-6-12(7-5-10)15-8-11(9-16)13-14-15/h4-9H,2-3H2,1H3
InChIKeySSXWLYKWNUWQLZ-UHFFFAOYSA-N
XLogP2.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1H-1,2,3-triazole-4-carbaldehyde
CID 1478602
1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 11206299
(2-Methylphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681516
1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 43363487
1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 22425357
1-(2-Methylphenyl)-1H-1,2,3-triazole-4-carboxaldehyde
CID 53474190
1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 820137
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 11622528
1-benzyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14397842
4-(5-tert-Butyl-[1,2,3]triazol-1-yl)-benzaldehyde
CID 781397
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
1-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 11790593

Frequently Asked Questions

What is the IUPAC name of 1-(4-propylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-propylphenyl)triazole-4-carbaldehyde (CID 66215014) is 1-(4-propylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-propylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-propylphenyl)triazole-4-carbaldehyde is CCCc1ccc(-n2cc(C=O)nn2)cc1.
What is the InChIKey of 1-(4-propylphenyl)triazole-4-carbaldehyde?
The InChIKey is SSXWLYKWNUWQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-3-10-4-6-12(7-5-10)15-8-11(9-16)13-14-15/h4-9H,2-3H2,1H3.
What are the key properties of 1-(4-propylphenyl)triazole-4-carbaldehyde?
1-(4-propylphenyl)triazole-4-carbaldehyde has a molecular weight of 215.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 66215014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).