2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H18N6OS — CID 78859239

IUPAC2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccn12
InChIInChI=1S/C22H18N6OS/c29-22-26-14-8-7-13-19(26)25-27(22)15-16-30-21-24-23-20(17-9-3-1-4-10-17)28(21)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyPXFFMYAEZPBOIG-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 78859239) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID78859239
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccn12
InChIInChI=1S/C22H18N6OS/c29-22-26-14-8-7-13-19(26)25-27(22)15-16-30-21-24-23-20(17-9-3-1-4-10-17)28(21)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyPXFFMYAEZPBOIG-UHFFFAOYSA-N
XLogP3.54
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42956624
3-(2-imidazol-1-ylethylsulfanyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 112795336
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 128926789
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42956650
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluorobutan-2-one
CID 18731461
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]furan-2-carboxylic acid
CID 63943173
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2077730
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 78859239) is 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccn12.
What is the InChIKey of 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PXFFMYAEZPBOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c29-22-26-14-8-7-13-19(26)25-27(22)15-16-30-21-24-23-20(17-9-3-1-4-10-17)28(21)18-11-5-2-6-12-18/h1-14H,15-16H2.
What are the key properties of 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 414.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 78859239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).