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

C25H25N5OS — CID 40982060

IUPAC1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(-c3ccc(-c4ccccc4)cc3)nn12)N1CCCCCC1
InChIInChI=1S/C25H25N5OS/c31-24(29-16-6-1-2-7-17-29)18-32-25-27-26-23-15-14-22(28-30(23)25)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-15H,1-2,6-7,16-18H2
InChIKeyONSBUDQHOIPHHD-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.95
Rot. Bonds5

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

1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone (PubChem CID 40982060) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
PubChem CID40982060
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(-c3ccc(-c4ccccc4)cc3)nn12)N1CCCCCC1
InChIInChI=1S/C25H25N5OS/c31-24(29-16-6-1-2-7-17-29)18-32-25-27-26-23-15-14-22(28-30(23)25)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-15H,1-2,6-7,16-18H2
InChIKeyONSBUDQHOIPHHD-UHFFFAOYSA-N
XLogP4.95
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone (CID 40982060) is 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone is O=C(CSc1nnc2ccc(-c3ccc(-c4ccccc4)cc3)nn12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?
The InChIKey is ONSBUDQHOIPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c31-24(29-16-6-1-2-7-17-29)18-32-25-27-26-23-15-14-22(28-30(23)25)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-15H,1-2,6-7,16-18H2.
What are the key properties of 1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone has a molecular weight of 443.58 g/mol, XLogP of 4.95, 5 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-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40982060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).