5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline

C15H10BrClF3N5 — CID 133476198

IUPAC5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1nnc2ccc(N3CCc4c(Br)ccc(Cl)c4C3)nn12
InChIInChI=1S/C15H10BrClF3N5/c16-10-1-2-11(17)9-7-24(6-5-8(9)10)13-4-3-12-21-22-14(15(18,19)20)25(12)23-13/h1-4H,5-7H2
InChIKeyDTJQABMTEFSTEV-UHFFFAOYSA-N
MW432.63 g/mol
LogP4.12
Rot. Bonds1

About 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline

5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 133476198) has the molecular formula C15H10BrClF3N5 and a molecular weight of 432.63 g/mol. Its IUPAC name is 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID133476198
Molecular FormulaC15H10BrClF3N5
Molecular Weight432.63 g/mol
Exact Mass430.98
IUPAC Name5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1nnc2ccc(N3CCc4c(Br)ccc(Cl)c4C3)nn12
InChIInChI=1S/C15H10BrClF3N5/c16-10-1-2-11(17)9-7-24(6-5-8(9)10)13-4-3-12-21-22-14(15(18,19)20)25(12)23-13/h1-4H,5-7H2
InChIKeyDTJQABMTEFSTEV-UHFFFAOYSA-N
XLogP4.12
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

6-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 71847651
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 1252245
4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid
CID 67340981
6-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149727
6-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 146074588
4-(4-chlorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 155980437
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]methanol
CID 67340864
6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788
6-[4-(2,3-dimethylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 163348814
6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 87178764
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340307
6-[4-(2-methylphenyl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133291892

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline (CID 133476198) is 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1nnc2ccc(N3CCc4c(Br)ccc(Cl)c4C3)nn12.
What is the InChIKey of 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DTJQABMTEFSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF3N5/c16-10-1-2-11(17)9-7-24(6-5-8(9)10)13-4-3-12-21-22-14(15(18,19)20)25(12)23-13/h1-4H,5-7H2.
What are the key properties of 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 432.63 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133476198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).