3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde

C14H11N3OS — CID 63803060

IUPAC3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnc2ccccn12
InChIInChI=1S/C14H11N3OS/c1-10-8-11(9-18)5-6-12(10)19-14-16-15-13-4-2-3-7-17(13)14/h2-9H,1H3
InChIKeyDEQBJSOZMIFBIB-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.00
Rot. Bonds3

About 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde

3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde (PubChem CID 63803060) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
PubChem CID63803060
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
SMILESCc1cc(C=O)ccc1Sc1nnc2ccccn12
InChIInChI=1S/C14H11N3OS/c1-10-8-11(9-18)5-6-12(10)19-14-16-15-13-4-2-3-7-17(13)14/h2-9H,1H3
InChIKeyDEQBJSOZMIFBIB-UHFFFAOYSA-N
XLogP3.00
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methyl]ethanamine
CID 63807416
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde
CID 55240679
3-methyl-4-(1-phenyltetrazol-5-yl)sulfanylbenzaldehyde
CID 63801853
[5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanamine
CID 107931468
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 55023570
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 60678710
2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline
CID 55132687
(1R)-1-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63371478
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
CID 63803713
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 62912279
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine
CID 62912278

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde?
The IUPAC name of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde (CID 63803060) is 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde?
The canonical SMILES for 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde is Cc1cc(C=O)ccc1Sc1nnc2ccccn12.
What is the InChIKey of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde?
The InChIKey is DEQBJSOZMIFBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-10-8-11(9-18)5-6-12(10)19-14-16-15-13-4-2-3-7-17(13)14/h2-9H,1H3.
What are the key properties of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde?
3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde has a molecular weight of 269.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 63803060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).