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

C11H10F3N7S — CID 18150255

IUPAC6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n[nH]1
InChIInChI=1S/C11H10F3N7S/c1-2-3-6-15-10(19-16-6)22-8-5-4-7-17-18-9(11(12,13)14)21(7)20-8/h4-5H,2-3H2,1H3,(H,15,16,19)
InChIKeyITOLHNJCJIQCMF-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.36
Rot. Bonds4

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

6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 18150255) has the molecular formula C11H10F3N7S and a molecular weight of 329.31 g/mol. Its IUPAC name is 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID18150255
Molecular FormulaC11H10F3N7S
Molecular Weight329.31 g/mol
Exact Mass329.07
IUPAC Name6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n[nH]1
InChIInChI=1S/C11H10F3N7S/c1-2-3-6-15-10(19-16-6)22-8-5-4-7-17-18-9(11(12,13)14)21(7)20-8/h4-5H,2-3H2,1H3,(H,15,16,19)
InChIKeyITOLHNJCJIQCMF-UHFFFAOYSA-N
XLogP2.36
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-Propan-2-yltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17409069
1,2,4-Triazino[4,3-b]pyridazine, 3-trifluoromethyl-6-(2-thiazolin-2-ylthio)-
CID 627694
2-[[5-[[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16605577
6-(1-Methyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17422152
6-(1-Cyclopropyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17449510
2-Methylsulfanyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazole
CID 17453143
N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142373
6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 18150239
6-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 18155768
3-Methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine
CID 24587864
N-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24605217
N-prop-2-enyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 24605239

Frequently Asked Questions

What is the IUPAC name of 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 18150255) is 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CCCc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n[nH]1.
What is the InChIKey of 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ITOLHNJCJIQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N7S/c1-2-3-6-15-10(19-16-6)22-8-5-4-7-17-18-9(11(12,13)14)21(7)20-8/h4-5H,2-3H2,1H3,(H,15,16,19).
What are the key properties of 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 329.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 18150255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).