3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H19F2N5O — CID 133430008

IUPAC3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccccc1CC(C)(C)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C17H19F2N5O/c1-17(2,10-11-6-4-5-7-12(11)25-3)20-13-8-9-14-21-22-16(15(18)19)24(14)23-13/h4-9,15H,10H2,1-3H3,(H,20,23)
InChIKeyWPGRHIVKSZELAA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.50
Rot. Bonds6

About 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133430008) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133430008
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccccc1CC(C)(C)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C17H19F2N5O/c1-17(2,10-11-6-4-5-7-12(11)25-3)20-13-8-9-14-21-22-16(15(18)19)24(14)23-13/h4-9,15H,10H2,1-3H3,(H,20,23)
InChIKeyWPGRHIVKSZELAA-UHFFFAOYSA-N
XLogP3.50
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-bromophenyl)-2-methylpropan-2-yl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133430055
N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133419788
4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-phenylbutan-2-ol
CID 133495844
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate
CID 133429927
3-(difluoromethyl)-N-(2,2-dimethyl-1-phenylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133429770
3-(difluoromethyl)-N-(3-methylbutyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133365986
3-(difluoromethyl)-N-[2-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133366197
3-(difluoromethyl)-N-(3-tricyclo[3.2.1.02,4]octanyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133430439
N'-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 166237978
N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
CID 43957857
N-[2-(2-ethoxyphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133289745
ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133430408

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133430008) is 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccccc1CC(C)(C)Nc1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is WPGRHIVKSZELAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-17(2,10-11-6-4-5-7-12(11)25-3)20-13-8-9-14-21-22-16(15(18)19)24(14)23-13/h4-9,15H,10H2,1-3H3,(H,20,23).
What are the key properties of 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 347.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133430008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).