5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde

C19H19N3O — CID 82208925

IUPAC5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2CCCc2ccccc2)cc1
InChIInChI=1S/C19H19N3O/c1-15-9-11-17(12-10-15)19-18(14-23)20-21-22(19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeyIATPYRPCQUABMA-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.70
Rot. Bonds6

About 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde

5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde (PubChem CID 82208925) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
PubChem CID82208925
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2CCCc2ccccc2)cc1
InChIInChI=1S/C19H19N3O/c1-15-9-11-17(12-10-15)19-18(14-23)20-21-22(19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeyIATPYRPCQUABMA-UHFFFAOYSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.70
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

5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82207667
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203519
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde (CID 82208925) is 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde is Cc1ccc(-c2c(C=O)nnn2CCCc2ccccc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
The InChIKey is IATPYRPCQUABMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-15-9-11-17(12-10-15)19-18(14-23)20-21-22(19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde?
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde has a molecular weight of 305.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).