3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde

C20H13F2N3OS — CID 143183463

IUPAC3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12
InChIInChI=1S/C20H13F2N3OS/c1-12-2-3-13(11-26)8-16(12)20-24-23-19-7-5-15(10-25(19)20)27-18-6-4-14(21)9-17(18)22/h2-11H,1H3
InChIKeyHZCXUZXDZGUONF-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.95
Rot. Bonds4

About 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde

3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde (PubChem CID 143183463) has the molecular formula C20H13F2N3OS and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde
PubChem CID143183463
Molecular FormulaC20H13F2N3OS
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12
InChIInChI=1S/C20H13F2N3OS/c1-12-2-3-13(11-26)8-16(12)20-24-23-19-7-5-15(10-25(19)20)27-18-6-4-14(21)9-17(18)22/h2-11H,1H3
InChIKeyHZCXUZXDZGUONF-UHFFFAOYSA-N
XLogP4.95
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde?
The IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde (CID 143183463) is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde is Cc1ccc(C=O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde?
The InChIKey is HZCXUZXDZGUONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3OS/c1-12-2-3-13(11-26)8-16(12)20-24-23-19-7-5-15(10-25(19)20)27-18-6-4-14(21)9-17(18)22/h2-11H,1H3.
What are the key properties of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde?
3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde has a molecular weight of 381.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzaldehyde is sourced from PubChem (CID 143183463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).