3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile

C19H12N4S — CID 15260288

IUPAC3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile
SMILESN#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C19H12N4S/c20-11-12-24-19-16(13-21)17(14-7-3-1-4-8-14)18(22-23-19)15-9-5-2-6-10-15/h1-10H,12H2
InChIKeyBEFJTCGGYIDPJA-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.30
Rot. Bonds4

About 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile

3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile (PubChem CID 15260288) has the molecular formula C19H12N4S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile
PubChem CID15260288
Molecular FormulaC19H12N4S
Molecular Weight328.40 g/mol
Exact Mass328.08
IUPAC Name3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile
SMILESN#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C19H12N4S/c20-11-12-24-19-16(13-21)17(14-7-3-1-4-8-14)18(22-23-19)15-9-5-2-6-10-15/h1-10H,12H2
InChIKeyBEFJTCGGYIDPJA-UHFFFAOYSA-N
XLogP4.30
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile?
The IUPAC name of 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile (CID 15260288) is 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile is N#CCSc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile?
The InChIKey is BEFJTCGGYIDPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S/c20-11-12-24-19-16(13-21)17(14-7-3-1-4-8-14)18(22-23-19)15-9-5-2-6-10-15/h1-10H,12H2.
What are the key properties of 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile?
3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile has a molecular weight of 328.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)-5,6-diphenylpyridazine-4-carbonitrile is sourced from PubChem (CID 15260288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).