1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

C18H13N5OS — CID 7190795

IUPAC1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3cccnc3)n2n1)c1ccccc1
InChIInChI=1S/C18H13N5OS/c24-15(13-5-2-1-3-6-13)12-25-17-9-8-16-20-21-18(23(16)22-17)14-7-4-10-19-11-14/h1-11H,12H2
InChIKeyGGYXJCAZPGQJQS-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.16
Rot. Bonds5

About 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 7190795) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
PubChem CID7190795
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3cccnc3)n2n1)c1ccccc1
InChIInChI=1S/C18H13N5OS/c24-15(13-5-2-1-3-6-13)12-25-17-9-8-16-20-21-18(23(16)22-17)14-7-4-10-19-11-14/h1-11H,12H2
InChIKeyGGYXJCAZPGQJQS-UHFFFAOYSA-N
XLogP3.16
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone with MolForge

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Related Compounds

6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
5-benzoyl-4-(butylsulfanyl)-1H-pyrazolo[3,4-b]pyridine
CID 5329796
1-(2,4-Dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2081257
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
2-((3-(Pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetic acid
CID 4736989
[7-(3-Aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-thienyl-methanone
CID 44390168
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589
1-Phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 977187
2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methylphenyl)ethanone
CID 1264528
4-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 2120163
6-Benzylsulfanyl-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 6623953

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 7190795) is 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The InChIKey is GGYXJCAZPGQJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c24-15(13-5-2-1-3-6-13)12-25-17-9-8-16-20-21-18(23(16)22-17)14-7-4-10-19-11-14/h1-11H,12H2.
What are the key properties of 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 347.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 7190795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).