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

C13H10N4OS — CID 82220814

IUPAC5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1ccccc1-c1c(C=O)nnn1-c1nccs1
InChIInChI=1S/C13H10N4OS/c1-9-4-2-3-5-10(9)12-11(8-18)15-16-17(12)13-14-6-7-19-13/h2-8H,1H3
InChIKeyOGRLZNUCLWFVHJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.51
Rot. Bonds3

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

5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82220814) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82220814
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1ccccc1-c1c(C=O)nnn1-c1nccs1
InChIInChI=1S/C13H10N4OS/c1-9-4-2-3-5-10(9)12-11(8-18)15-16-17(12)13-14-6-7-19-13/h2-8H,1H3
InChIKeyOGRLZNUCLWFVHJ-UHFFFAOYSA-N
XLogP2.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
1-(4-ethoxyphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 94936891
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-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220793
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220778
5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220913
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82220814) is 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is Cc1ccccc1-c1c(C=O)nnn1-c1nccs1.
What is the InChIKey of 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is OGRLZNUCLWFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-9-4-2-3-5-10(9)12-11(8-18)15-16-17(12)13-14-6-7-19-13/h2-8H,1H3.
What are the key properties of 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 270.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82220814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).