4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one

C17H13ClN2OS — CID 838935

IUPAC4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one
SMILESCc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIInChI=1S/C17H13ClN2OS/c1-12-7-9-14(10-8-12)22-15-11-19-20(17(21)16(15)18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyQFOSKOLZSHUMSJ-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.35
Rot. Bonds3

About 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one

4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one (PubChem CID 838935) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one
PubChem CID838935
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one
SMILESCc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIInChI=1S/C17H13ClN2OS/c1-12-7-9-14(10-8-12)22-15-11-19-20(17(21)16(15)18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyQFOSKOLZSHUMSJ-UHFFFAOYSA-N
XLogP4.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one (CID 838935) is 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one is Cc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1.
What is the InChIKey of 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one?
The InChIKey is QFOSKOLZSHUMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c1-12-7-9-14(10-8-12)22-15-11-19-20(17(21)16(15)18)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one?
4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one has a molecular weight of 328.82 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-methylphenyl)sulfanyl-2-phenylpyridazin-3-one is sourced from PubChem (CID 838935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).