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

C15H14N4O2S — CID 94962569

IUPAC5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1cccc(OCc2c(C=O)nnn2-c2nccs2)c1C
InChIInChI=1S/C15H14N4O2S/c1-10-4-3-5-14(11(10)2)21-9-13-12(8-20)17-18-19(13)15-16-6-7-22-15/h3-8H,9H2,1-2H3
InChIKeyNFJHGBBIDNBUCW-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.73
Rot. Bonds5

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

5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 94962569) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID94962569
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1cccc(OCc2c(C=O)nnn2-c2nccs2)c1C
InChIInChI=1S/C15H14N4O2S/c1-10-4-3-5-14(11(10)2)21-9-13-12(8-20)17-18-19(13)15-16-6-7-22-15/h3-8H,9H2,1-2H3
InChIKeyNFJHGBBIDNBUCW-UHFFFAOYSA-N
XLogP2.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.73
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-[(3-ethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 94962579
5-[(2,3-dimethylphenoxy)methyl]-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208709
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
2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazole
CID 103825960
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
[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-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220860
5-[(2,3-dimethylphenoxy)methyl]-2-methyltetrazole
CID 107055284

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 94962569) is 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is Cc1cccc(OCc2c(C=O)nnn2-c2nccs2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is NFJHGBBIDNBUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-10-4-3-5-14(11(10)2)21-9-13-12(8-20)17-18-19(13)15-16-6-7-22-15/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 314.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenoxy)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 94962569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).