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

C16H18FN5 — CID 133488234

IUPAC3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3ccccc3F)nn12
InChIInChI=1S/C16H18FN5/c1-16(2,3)15-20-19-14-9-8-13(21-22(14)15)18-10-11-6-4-5-7-12(11)17/h4-9H,10H2,1-3H3,(H,18,21)
InChIKeyYSQHSCGWQNJDEX-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.17
Rot. Bonds3

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

3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133488234) has the molecular formula C16H18FN5 and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133488234
Molecular FormulaC16H18FN5
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3ccccc3F)nn12
InChIInChI=1S/C16H18FN5/c1-16(2,3)15-20-19-14-9-8-13(21-22(14)15)18-10-11-6-4-5-7-12(11)17/h4-9H,10H2,1-3H3,(H,18,21)
InChIKeyYSQHSCGWQNJDEX-UHFFFAOYSA-N
XLogP3.17
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488896
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504301
N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39352377
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504551
3-tert-butyl-N-(2-methyl-2-pyridin-3-ylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 136547851
3-tert-butyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 139008143
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587903
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
(1R)-1-(2-fluorophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
CID 94809269
3-tert-butyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488471
N'-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 166237978

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133488234) is 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)c1nnc2ccc(NCc3ccccc3F)nn12.
What is the InChIKey of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is YSQHSCGWQNJDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5/c1-16(2,3)15-20-19-14-9-8-13(21-22(14)15)18-10-11-6-4-5-7-12(11)17/h4-9H,10H2,1-3H3,(H,18,21).
What are the key properties of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 299.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133488234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).