6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile

C18H10F3N3S — CID 6404492

IUPAC6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)nnc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F3N3S/c19-18(20,21)14-7-4-8-15(10-14)25-17-13(11-22)9-16(23-24-17)12-5-2-1-3-6-12/h1-10H
InChIKeyHIQCUIQIOKMFSW-UHFFFAOYSA-N
MW357.36 g/mol
LogP5.19
Rot. Bonds3

About 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile

6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile (PubChem CID 6404492) has the molecular formula C18H10F3N3S and a molecular weight of 357.36 g/mol. Its IUPAC name is 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile
PubChem CID6404492
Molecular FormulaC18H10F3N3S
Molecular Weight357.36 g/mol
Exact Mass357.05
IUPAC Name6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)nnc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H10F3N3S/c19-18(20,21)14-7-4-8-15(10-14)25-17-13(11-22)9-16(23-24-17)12-5-2-1-3-6-12/h1-10H
InChIKeyHIQCUIQIOKMFSW-UHFFFAOYSA-N
XLogP5.19
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
CID 155568122
N,N-dimethyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxamide
CID 1489984
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-methoxy-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyridazine
CID 19959667
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605
4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147090698
3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134630743
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
6-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-amine
CID 12535593
2-amino-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 11615787
N-(2-cyanophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2467407

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile?
The IUPAC name of 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile (CID 6404492) is 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile.
What is the SMILES notation for 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile?
The canonical SMILES for 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile is N#Cc1cc(-c2ccccc2)nnc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile?
The InChIKey is HIQCUIQIOKMFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3S/c19-18(20,21)14-7-4-8-15(10-14)25-17-13(11-22)9-16(23-24-17)12-5-2-1-3-6-12/h1-10H.
What are the key properties of 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile?
6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile has a molecular weight of 357.36 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carbonitrile is sourced from PubChem (CID 6404492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).