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

C15H14N4OS — CID 82221086

IUPAC5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1csc(-n2nnc(C=O)c2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H14N4OS/c1-9-4-5-12(6-10(9)2)14-13(7-20)17-18-19(14)15-16-11(3)8-21-15/h4-8H,1-3H3
InChIKeyBXRRCCMWJRFCJO-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.13
Rot. Bonds3

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

5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82221086) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82221086
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCc1csc(-n2nnc(C=O)c2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H14N4OS/c1-9-4-5-12(6-10(9)2)14-13(7-20)17-18-19(14)15-16-11(3)8-21-15/h4-8H,1-3H3
InChIKeyBXRRCCMWJRFCJO-UHFFFAOYSA-N
XLogP3.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82221086) is 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde is Cc1csc(-n2nnc(C=O)c2-c2ccc(C)c(C)c2)n1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is BXRRCCMWJRFCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-4-5-12(6-10(9)2)14-13(7-20)17-18-19(14)15-16-11(3)8-21-15/h4-8H,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 298.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82221086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).