N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H20BrN5 — CID 133488915

IUPACN-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccccc1Br
InChIInChI=1S/C17H20BrN5/c1-11(12-7-5-6-8-13(12)18)19-14-9-10-15-20-21-16(17(2,3)4)23(15)22-14/h5-11H,1-4H3,(H,19,22)
InChIKeyOWPGNZQPRUFAGI-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.36
Rot. Bonds3

About N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133488915) has the molecular formula C17H20BrN5 and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133488915
Molecular FormulaC17H20BrN5
Molecular Weight374.29 g/mol
Exact Mass373.09
IUPAC NameN-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccccc1Br
InChIInChI=1S/C17H20BrN5/c1-11(12-7-5-6-8-13(12)18)19-14-9-10-15-20-21-16(17(2,3)4)23(15)22-14/h5-11H,1-4H3,(H,19,22)
InChIKeyOWPGNZQPRUFAGI-UHFFFAOYSA-N
XLogP4.36
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489323
N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133473905
N'-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 166237978
3-tert-butyl-N-[1-(oxolan-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489399
N-[1-(2-bromophenyl)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
CID 112818314
3-ethyl-N-[(1S)-1-phenylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39335688
2-bromo-N-[1-(2-bromophenyl)ethyl]aniline
CID 43103209
N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 174341137
N-[1-(2-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61168179
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
1-(2-bromophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43203676
(1R)-1-(2-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090499

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133488915) is N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OWPGNZQPRUFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5/c1-11(12-7-5-6-8-13(12)18)19-14-9-10-15-20-21-16(17(2,3)4)23(15)22-14/h5-11H,1-4H3,(H,19,22).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 374.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133488915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).