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

C18H17N3O2 — CID 94936891

IUPAC1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCCOc1ccc(-n2nnc(C=O)c2-c2ccccc2C)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-15-10-8-14(9-11-15)21-18(17(12-22)19-20-21)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3
InChIKeyDNSOUPLDZSLZFL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.45
Rot. Bonds5

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

1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde (PubChem CID 94936891) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
PubChem CID94936891
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
SMILESCCOc1ccc(-n2nnc(C=O)c2-c2ccccc2C)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-15-10-8-14(9-11-15)21-18(17(12-22)19-20-21)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3
InChIKeyDNSOUPLDZSLZFL-UHFFFAOYSA-N
XLogP3.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.45
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

1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
5-[(4-ethoxyphenoxy)methyl]-1-ethyltriazole-4-carbaldehyde
CID 82207379

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde (CID 94936891) is 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde is CCOc1ccc(-n2nnc(C=O)c2-c2ccccc2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is DNSOUPLDZSLZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-15-10-8-14(9-11-15)21-18(17(12-22)19-20-21)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde?
1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 307.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94936891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).