5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

C13H10N4O2S — CID 82220861

IUPAC5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2nccs2)c1COc1ccccc1
InChIInChI=1S/C13H10N4O2S/c18-8-11-12(9-19-10-4-2-1-3-5-10)17(16-15-11)13-14-6-7-20-13/h1-8H,9H2
InChIKeyVTBLUAIHWJKRSB-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.12
Rot. Bonds5

About 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82220861) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82220861
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2nccs2)c1COc1ccccc1
InChIInChI=1S/C13H10N4O2S/c18-8-11-12(9-19-10-4-2-1-3-5-10)17(16-15-11)13-14-6-7-20-13/h1-8H,9H2
InChIKeyVTBLUAIHWJKRSB-UHFFFAOYSA-N
XLogP2.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.12
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-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962579
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220860
5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962569
5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220778
5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220796
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
[5-[(4-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962601
5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220793
5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220913
1-(2-methylphenyl)-5-(2-phenoxyethyl)triazole-4-carbaldehyde
CID 94938397
[5-(methoxymethyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220951

Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82220861) is 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is O=Cc1nnn(-c2nccs2)c1COc1ccccc1.
What is the InChIKey of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is VTBLUAIHWJKRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-8-11-12(9-19-10-4-2-1-3-5-10)17(16-15-11)13-14-6-7-20-13/h1-8H,9H2.
What are the key properties of 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 286.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).