3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile

C18H13N3S — CID 6404490

IUPAC3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile
SMILESCc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C18H13N3S/c1-13-7-9-16(10-8-13)22-18-15(12-19)11-17(20-21-18)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyHWIMPZKNOVMXKS-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.47
Rot. Bonds3

About 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile

3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile (PubChem CID 6404490) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile
PubChem CID6404490
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Name3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile
SMILESCc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C18H13N3S/c1-13-7-9-16(10-8-13)22-18-15(12-19)11-17(20-21-18)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyHWIMPZKNOVMXKS-UHFFFAOYSA-N
XLogP4.47
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile (CID 6404490) is 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile is Cc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
The InChIKey is HWIMPZKNOVMXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c1-13-7-9-16(10-8-13)22-18-15(12-19)11-17(20-21-18)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile is sourced from PubChem (CID 6404490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).