6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C13H7F3N8S — CID 51300617

IUPAC6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnnn3-c3ccccc3)nn12
InChIInChI=1S/C13H7F3N8S/c14-13(15,16)11-18-17-9-6-7-10(20-24(9)11)25-12-19-21-22-23(12)8-4-2-1-3-5-8/h1-7H
InChIKeyKJUFSMSPWLAIPB-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.27
Rot. Bonds3

About 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 51300617) has the molecular formula C13H7F3N8S and a molecular weight of 364.32 g/mol. Its IUPAC name is 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID51300617
Molecular FormulaC13H7F3N8S
Molecular Weight364.32 g/mol
Exact Mass364.05
IUPAC Name6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(Sc3nnnn3-c3ccccc3)nn12
InChIInChI=1S/C13H7F3N8S/c14-13(15,16)11-18-17-9-6-7-10(20-24(9)11)25-12-19-21-22-23(12)8-4-2-1-3-5-8/h1-7H
InChIKeyKJUFSMSPWLAIPB-UHFFFAOYSA-N
XLogP2.27
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-(1-benzyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 26019641
6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 51300691
6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17418450
3-(difluoromethyl)-6-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426097
6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 51289423
1-phenyl-5-(trifluoromethyl)tetrazole
CID 11206655
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
CID 133361932
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
6-(1-phenyltetrazol-5-yl)sulfanylpyrazine-2-carboxylic acid
CID 66449197

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 51300617) is 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(Sc3nnnn3-c3ccccc3)nn12.
What is the InChIKey of 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KJUFSMSPWLAIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N8S/c14-13(15,16)11-18-17-9-6-7-10(20-24(9)11)25-12-19-21-22-23(12)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 364.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 51300617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).