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

C21H17N5OS — CID 7117781

IUPAC1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCc2ccccc21
InChIInChI=1S/C21H17N5OS/c27-20(25-13-12-15-6-4-5-9-17(15)25)14-28-19-11-10-18-22-23-21(26(18)24-19)16-7-2-1-3-8-16/h1-11H,12-14H2
InChIKeyXXNRORYCJVMUNJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.47
Rot. Bonds4

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

1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 7117781) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
PubChem CID7117781
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCc2ccccc21
InChIInChI=1S/C21H17N5OS/c27-20(25-13-12-15-6-4-5-9-17(15)25)14-28-19-11-10-18-22-23-21(26(18)24-19)16-7-2-1-3-8-16/h1-11H,12-14H2
InChIKeyXXNRORYCJVMUNJ-UHFFFAOYSA-N
XLogP3.47
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 5310331
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 12006015
1-(4-phenylpiperazin-1-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 43935582
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-phenyl-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190931
1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190628
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
1-(2,3-dihydroindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4542631
N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 56858211
1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 7672559
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 7117781) is 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The InChIKey is XXNRORYCJVMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-20(25-13-12-15-6-4-5-9-17(15)25)14-28-19-11-10-18-22-23-21(26(18)24-19)16-7-2-1-3-8-16/h1-11H,12-14H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 387.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 7117781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).