5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

C15H14N4O2S — CID 94962579

IUPAC5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCCc1cccc(OCc2c(C=O)nnn2-c2nccs2)c1
InChIInChI=1S/C15H14N4O2S/c1-2-11-4-3-5-12(8-11)21-10-14-13(9-20)17-18-19(14)15-16-6-7-22-15/h3-9H,2,10H2,1H3
InChIKeyCOAXGQJBTFXYSW-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.68
Rot. Bonds6

About 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 94962579) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID94962579
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCCc1cccc(OCc2c(C=O)nnn2-c2nccs2)c1
InChIInChI=1S/C15H14N4O2S/c1-2-11-4-3-5-12(8-11)21-10-14-13(9-20)17-18-19(14)15-16-6-7-22-15/h3-9H,2,10H2,1H3
InChIKeyCOAXGQJBTFXYSW-UHFFFAOYSA-N
XLogP2.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962569
5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220796
[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962601
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220860
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
3-bromo-2-[(3-ethylphenoxy)methyl]thiophene
CID 63457538
[5-[(3-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613704
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951
5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220793
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208359
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 94962579) is 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is CCc1cccc(OCc2c(C=O)nnn2-c2nccs2)c1.
What is the InChIKey of 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is COAXGQJBTFXYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-11-4-3-5-12(8-11)21-10-14-13(9-20)17-18-19(14)15-16-6-7-22-15/h3-9H,2,10H2,1H3.
What are the key properties of 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 314.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 94962579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).