5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde

C17H15N3OS — CID 94940182

IUPAC5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
SMILESCSc1cccc(-n2nnc(C=O)c2Cc2ccccc2)c1
InChIInChI=1S/C17H15N3OS/c1-22-15-9-5-8-14(11-15)20-17(16(12-21)18-19-20)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3
InChIKeyYXECEBDISQMZBR-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.39
Rot. Bonds5

About 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde

5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde (PubChem CID 94940182) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
PubChem CID94940182
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
SMILESCSc1cccc(-n2nnc(C=O)c2Cc2ccccc2)c1
InChIInChI=1S/C17H15N3OS/c1-22-15-9-5-8-14(11-15)20-17(16(12-21)18-19-20)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3
InChIKeyYXECEBDISQMZBR-UHFFFAOYSA-N
XLogP3.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
5-(2-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940171
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82198564
5-benzyl-1-methyltriazole-4-carbaldehyde
CID 82207724
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82196991
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-[1-(3-methylsulfanylphenyl)-5-phenyltriazol-4-yl]ethanone
CID 94940193
5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937033
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde (CID 94940182) is 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde is CSc1cccc(-n2nnc(C=O)c2Cc2ccccc2)c1.
What is the InChIKey of 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
The InChIKey is YXECEBDISQMZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-22-15-9-5-8-14(11-15)20-17(16(12-21)18-19-20)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3.
What are the key properties of 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde?
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde has a molecular weight of 309.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94940182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).