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

C14H9F3N8OS — CID 51300691

IUPAC6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccccc1-n1nnnc1Sc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H9F3N8OS/c1-26-9-5-3-2-4-8(9)24-13(20-22-23-24)27-11-7-6-10-18-19-12(14(15,16)17)25(10)21-11/h2-7H,1H3
InChIKeyFGHACSDTIIXCQH-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.28
Rot. Bonds4

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

6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 51300691) has the molecular formula C14H9F3N8OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID51300691
Molecular FormulaC14H9F3N8OS
Molecular Weight394.34 g/mol
Exact Mass394.06
IUPAC Name6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccccc1-n1nnnc1Sc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H9F3N8OS/c1-26-9-5-3-2-4-8(9)24-13(20-22-23-24)27-11-7-6-10-18-19-12(14(15,16)17)25(10)21-11/h2-7H,1H3
InChIKeyFGHACSDTIIXCQH-UHFFFAOYSA-N
XLogP2.28
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17418450
6-(1-phenyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 51300617
6-(1-benzyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 26019641
6-(4-methylphenyl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 51289423
6-[(4-methoxyphenyl)methylsulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 168898979
5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1-(2-methoxyphenyl)tetrazole
CID 60516176
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
CID 60558791
N-(dicyclopropylmethyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31015147
1-(2-methoxyphenyl)-5-(3-methylsulfanylpropylsulfanyl)tetrazole
CID 56795434
5-[(1S)-1-(2,4-difluorophenyl)ethyl]sulfanyl-1-(2-methoxyphenyl)tetrazole
CID 52727611
1-[2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(trifluoromethyl)tetrazole
CID 68953314
3-(difluoromethyl)-6-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426097

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 51300691) is 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccccc1-n1nnnc1Sc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FGHACSDTIIXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N8OS/c1-26-9-5-3-2-4-8(9)24-13(20-22-23-24)27-11-7-6-10-18-19-12(14(15,16)17)25(10)21-11/h2-7H,1H3.
What are the key properties of 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 394.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 51300691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).