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

C17H19F2N5 — CID 133489313

IUPAC3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(Cc1ccc(F)c(F)c1)c1ccc2nnc(C(C)(C)C)n2n1
InChIInChI=1S/C17H19F2N5/c1-17(2,3)16-21-20-14-7-8-15(22-24(14)16)23(4)10-11-5-6-12(18)13(19)9-11/h5-9H,10H2,1-4H3
InChIKeyHUFRKVUEAWKHHT-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.34
Rot. Bonds3

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

3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489313) has the molecular formula C17H19F2N5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489313
Molecular FormulaC17H19F2N5
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(Cc1ccc(F)c(F)c1)c1ccc2nnc(C(C)(C)C)n2n1
InChIInChI=1S/C17H19F2N5/c1-17(2,3)16-21-20-14-7-8-15(22-24(14)16)23(4)10-11-5-6-12(18)13(19)9-11/h5-9H,10H2,1-4H3
InChIKeyHUFRKVUEAWKHHT-UHFFFAOYSA-N
XLogP3.34
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489313) is 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(Cc1ccc(F)c(F)c1)c1ccc2nnc(C(C)(C)C)n2n1.
What is the InChIKey of 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is HUFRKVUEAWKHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5/c1-17(2,3)16-21-20-14-7-8-15(22-24(14)16)23(4)10-11-5-6-12(18)13(19)9-11/h5-9H,10H2,1-4H3.
What are the key properties of 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 331.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).