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

C18H13N3OS — CID 6404491

IUPAC3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile
SMILESCOc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C18H13N3OS/c1-22-15-7-9-16(10-8-15)23-18-14(12-19)11-17(20-21-18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyXFVSNTJKANPRFA-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.18
Rot. Bonds4

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

3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile (PubChem CID 6404491) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile
PubChem CID6404491
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile
SMILESCOc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C18H13N3OS/c1-22-15-7-9-16(10-8-15)23-18-14(12-19)11-17(20-21-18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyXFVSNTJKANPRFA-UHFFFAOYSA-N
XLogP4.18
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile (CID 6404491) is 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile is COc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
The InChIKey is XFVSNTJKANPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-22-15-7-9-16(10-8-15)23-18-14(12-19)11-17(20-21-18)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile?
3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-6-phenylpyridazine-4-carbonitrile is sourced from PubChem (CID 6404491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).