3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine

C19H13F3N6S — CID 133432870

IUPAC3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESFC(F)(F)c1ccc(Sc2nnc(-c3cccnc3)n2Cc2ccccc2)nn1
InChIInChI=1S/C19H13F3N6S/c20-19(21,22)15-8-9-16(25-24-15)29-18-27-26-17(14-7-4-10-23-11-14)28(18)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyQCWJTMJRMMXFML-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.35
Rot. Bonds5

About 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine

3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine (PubChem CID 133432870) has the molecular formula C19H13F3N6S and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
PubChem CID133432870
Molecular FormulaC19H13F3N6S
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC Name3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESFC(F)(F)c1ccc(Sc2nnc(-c3cccnc3)n2Cc2ccccc2)nn1
InChIInChI=1S/C19H13F3N6S/c20-19(21,22)15-8-9-16(25-24-15)29-18-27-26-17(14-7-4-10-23-11-14)28(18)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyQCWJTMJRMMXFML-UHFFFAOYSA-N
XLogP4.35
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine with MolForge

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Related Compounds

3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420939
6-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427121
3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 35774140
3-[4-benzyl-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112785555
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112785544
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7988850
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393740
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
3-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420913
3-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420874

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine (CID 133432870) is 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine is FC(F)(F)c1ccc(Sc2nnc(-c3cccnc3)n2Cc2ccccc2)nn1.
What is the InChIKey of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is QCWJTMJRMMXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6S/c20-19(21,22)15-8-9-16(25-24-15)29-18-27-26-17(14-7-4-10-23-11-14)28(18)12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 414.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 133432870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).