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

C18H17N3O2 — CID 94938397

IUPAC1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde
SMILESCc1ccccc1-n1nnc(C=O)c1CCOc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-14-7-5-6-10-17(14)21-18(16(13-22)19-20-21)11-12-23-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3
InChIKeyPJECQSKSNVUFSJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.01
Rot. Bonds6

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

1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde (PubChem CID 94938397) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde
PubChem CID94938397
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde
SMILESCc1ccccc1-n1nnc(C=O)c1CCOc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-14-7-5-6-10-17(14)21-18(16(13-22)19-20-21)11-12-23-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3
InChIKeyPJECQSKSNVUFSJ-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.01
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

5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
[1-(2-methylphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 82198228
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82198564
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
5-methyl-6-(2-phenoxyethoxy)pyridine-3-carbaldehyde
CID 80631732
5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
CID 82197695

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde (CID 94938397) is 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde is Cc1ccccc1-n1nnc(C=O)c1CCOc1ccccc1.
What is the InChIKey of 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde?
The InChIKey is PJECQSKSNVUFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-14-7-5-6-10-17(14)21-18(16(13-22)19-20-21)11-12-23-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3.
What are the key properties of 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde?
1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde has a molecular weight of 307.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94938397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).