3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H11BrF3N5 — CID 2282479

IUPAC3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1cccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)c1
InChIInChI=1S/C18H11BrF3N5/c19-13-6-4-11(5-7-13)17-25-24-16-9-8-15(26-27(16)17)23-14-3-1-2-12(10-14)18(20,21)22/h1-10H,(H,23,26)
InChIKeyADUOHVMZVZGIEI-UHFFFAOYSA-N
MW434.22 g/mol
LogP5.32
Rot. Bonds3

About 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 2282479) has the molecular formula C18H11BrF3N5 and a molecular weight of 434.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID2282479
Molecular FormulaC18H11BrF3N5
Molecular Weight434.22 g/mol
Exact Mass433.01
IUPAC Name3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1cccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)c1
InChIInChI=1S/C18H11BrF3N5/c19-13-6-4-11(5-7-13)17-25-24-16-9-8-15(26-27(16)17)23-14-3-1-2-12(10-14)18(20,21)22/h1-10H,(H,23,26)
InChIKeyADUOHVMZVZGIEI-UHFFFAOYSA-N
XLogP5.32
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.22
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 1336331
N-cyclobutyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10359460
3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16736085
6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 14467852
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
N-(2-bromophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 155813048
3-phenyl-6-[3-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727439
3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488409
2-methyl-6-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112877048
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 16821306

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 2282479) is 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1cccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ADUOHVMZVZGIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3N5/c19-13-6-4-11(5-7-13)17-25-24-16-9-8-15(26-27(16)17)23-14-3-1-2-12(10-14)18(20,21)22/h1-10H,(H,23,26).
What are the key properties of 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 434.22 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 2282479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).