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

C19H20ClN5OS — CID 7117883

IUPAC1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCCCC1
InChIInChI=1S/C19H20ClN5OS/c20-15-7-5-14(6-8-15)19-22-21-16-9-10-17(23-25(16)19)27-13-18(26)24-11-3-1-2-4-12-24/h5-10H,1-4,11-13H2
InChIKeyFDBBXIPBQFPUOL-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.94
Rot. Bonds4

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

1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone (PubChem CID 7117883) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
PubChem CID7117883
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCCCC1
InChIInChI=1S/C19H20ClN5OS/c20-15-7-5-14(6-8-15)19-22-21-16-9-10-17(23-25(16)19)27-13-18(26)24-11-3-1-2-4-12-24/h5-10H,1-4,11-13H2
InChIKeyFDBBXIPBQFPUOL-UHFFFAOYSA-N
XLogP3.94
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 5310469
1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190628
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7118198
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-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile
CID 43935641
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054
ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7117913
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 42162493
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43935480

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone (CID 7117883) is 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone is O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The InChIKey is FDBBXIPBQFPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c20-15-7-5-14(6-8-15)19-22-21-16-9-10-17(23-25(16)19)27-13-18(26)24-11-3-1-2-4-12-24/h5-10H,1-4,11-13H2.
What are the key properties of 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone has a molecular weight of 401.92 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone is sourced from PubChem (CID 7117883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).