3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione

C21H15N3S — CID 71084407

IUPAC3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione
SMILESS=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C21H15N3S/c25-21-19(17-13-7-8-14-22-17)18(15-9-3-1-4-10-15)20(23-24-21)16-11-5-2-6-12-16/h1-14H,(H,24,25)
InChIKeyVNKJKINXUOMHRA-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.54
Rot. Bonds3

About 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione

3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione (PubChem CID 71084407) has the molecular formula C21H15N3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione
PubChem CID71084407
Molecular FormulaC21H15N3S
Molecular Weight341.44 g/mol
Exact Mass341.10
IUPAC Name3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione
SMILESS=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C21H15N3S/c25-21-19(17-13-7-8-14-22-17)18(15-9-3-1-4-10-15)20(23-24-21)16-11-5-2-6-12-16/h1-14H,(H,24,25)
InChIKeyVNKJKINXUOMHRA-UHFFFAOYSA-N
XLogP5.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9,12-diphenyl-10,11,21,22,23,24-hexapyridin-2-yl-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene
CID 58731952
3-phenyl-2-(2-pyridin-2-yl-3-pyridinyl)-1H-pyridine-4-thione
CID 69074303
2-(10-phenylanthracen-9-yl)pyridine
CID 88943773
3-chloro-5-pyridin-2-yl-1H-pyridazine-6-thione
CID 106517801
11,14-diphenyl-13-pyridin-2-yl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122524523
3-(4-fluorophenyl)-4-phenyl-5-pyridin-2-ylpyridazine
CID 71084420
2-(2-methyl-3,4,5,6-tetraphenylphenyl)pyridine
CID 23597792
2-[3-[2-[2-phenyl-3,4,5,6-tetrakis(4-phenylphenyl)phenyl]phenyl]phenyl]pyridine
CID 153429623
2-[3-[2,5-diphenyl-3,4-bis[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]pyridine
CID 139253750
hydrazine;2-phenylpyridine
CID 158673997
4-(2,3,6-triphenyl-4,5-dipyridin-2-ylphenyl)aniline
CID 132567607
1,1'-biphenyl;2,3-dipyridin-2-ylpyridine
CID 67006222

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione?
The IUPAC name of 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione (CID 71084407) is 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione.
What is the SMILES notation for 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione?
The canonical SMILES for 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione is S=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccn1.
What is the InChIKey of 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione?
The InChIKey is VNKJKINXUOMHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S/c25-21-19(17-13-7-8-14-22-17)18(15-9-3-1-4-10-15)20(23-24-21)16-11-5-2-6-12-16/h1-14H,(H,24,25).
What are the key properties of 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione?
3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione has a molecular weight of 341.44 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5-pyridin-2-yl-1H-pyridazine-6-thione is sourced from PubChem (CID 71084407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).