1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone

C18H15N3OS — CID 7207441

IUPAC1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C18H15N3OS/c1-13-4-6-14(7-5-13)17(22)12-23-18-9-8-16(20-21-18)15-3-2-10-19-11-15/h2-11H,12H2,1H3
InChIKeyKQSITUAKDQLAKF-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone

1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone (PubChem CID 7207441) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone
PubChem CID7207441
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C18H15N3OS/c1-13-4-6-14(7-5-13)17(22)12-23-18-9-8-16(20-21-18)15-3-2-10-19-11-15/h2-11H,12H2,1H3
InChIKeyKQSITUAKDQLAKF-UHFFFAOYSA-N
XLogP3.82
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone (CID 7207441) is 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone is Cc1ccc(C(=O)CSc2ccc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone?
The InChIKey is KQSITUAKDQLAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-13-4-6-14(7-5-13)17(22)12-23-18-9-8-16(20-21-18)15-3-2-10-19-11-15/h2-11H,12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone?
1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone has a molecular weight of 321.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylethanone is sourced from PubChem (CID 7207441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).