3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H16F3N5O — CID 16736085

IUPAC3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(Cc2nnc3ccc(Nc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C20H16F3N5O/c1-29-16-7-5-13(6-8-16)11-19-26-25-18-10-9-17(27-28(18)19)24-15-4-2-3-14(12-15)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyLDHGZSBUPOHYQB-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.49
Rot. Bonds5

About 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 16736085) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID16736085
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(Cc2nnc3ccc(Nc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C20H16F3N5O/c1-29-16-7-5-13(6-8-16)11-19-26-25-18-10-9-17(27-28(18)19)24-15-4-2-3-14(12-15)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,27)
InChIKeyLDHGZSBUPOHYQB-UHFFFAOYSA-N
XLogP4.49
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 16736085) is 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccc(Cc2nnc3ccc(Nc4cccc(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is LDHGZSBUPOHYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-29-16-7-5-13(6-8-16)11-19-26-25-18-10-9-17(27-28(18)19)24-15-4-2-3-14(12-15)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,27).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 399.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 16736085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).