6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C19H16N4S — CID 2727433

IUPAC6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(C)cc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C19H16N4S/c1-13-10-14(2)12-16(11-13)24-18-9-8-17-20-21-19(23(17)22-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyBXVQZGVTJJTEGL-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.56
Rot. Bonds3

About 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 2727433) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID2727433
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(C)cc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C19H16N4S/c1-13-10-14(2)12-16(11-13)24-18-9-8-17-20-21-19(23(17)22-18)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyBXVQZGVTJJTEGL-UHFFFAOYSA-N
XLogP4.56
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727431
[4-methyl-5-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385468
6-ethylsulfanyl-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190804
1-phenyl-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190931
6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190904
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426988
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118156
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 94546899
6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 51289423
N-(3,5-dimethylphenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118038
3-(2-fluorophenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427204

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 2727433) is 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(C)cc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BXVQZGVTJJTEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-13-10-14(2)12-16(11-13)24-18-9-8-17-20-21-19(23(17)22-18)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 332.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 2727433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).