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

C18H21F2N5O — CID 133489323

IUPAC3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H21F2N5O/c1-11(12-5-7-13(8-6-12)26-17(19)20)21-14-9-10-15-22-23-16(18(2,3)4)25(15)24-14/h5-11,17H,1-4H3,(H,21,24)
InChIKeyYMLPQDGGZNXKRY-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.20
Rot. Bonds5

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

3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489323) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489323
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H21F2N5O/c1-11(12-5-7-13(8-6-12)26-17(19)20)21-14-9-10-15-22-23-16(18(2,3)4)25(15)24-14/h5-11,17H,1-4H3,(H,21,24)
InChIKeyYMLPQDGGZNXKRY-UHFFFAOYSA-N
XLogP4.20
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 42949518
N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488915
N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 174341137
4-fluoro-N-[4-[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]phenyl]benzamide
CID 60521206
3-tert-butyl-N-[1-(oxolan-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489399
(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 89207629
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
3-ethyl-N-[(1S)-1-phenylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39335688
3-tert-butyl-N-[(2-propan-2-yloxan-3-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 127922082
3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488234
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166369975

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489323) is 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is YMLPQDGGZNXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-11(12-5-7-13(8-6-12)26-17(19)20)21-14-9-10-15-22-23-16(18(2,3)4)25(15)24-14/h5-11,17H,1-4H3,(H,21,24).
What are the key properties of 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 361.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).