4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane

C24H27F2N5O — CID 142345382

IUPAC4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane
SMILESCCC.Cc1nnc2ccc(-c3cc(NC(C)C)ccc3Oc3ccc(F)cc3F)nn12
InChIInChI=1S/C21H19F2N5O.C3H8/c1-12(2)24-15-5-8-19(29-20-7-4-14(22)10-17(20)23)16(11-15)18-6-9-21-26-25-13(3)28(21)27-18;1-3-2/h4-12,24H,1-3H3;3H2,1-2H3
InChIKeyLPYUAAYFYHAYOO-UHFFFAOYSA-N
MW439.51 g/mol
LogP6.41
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane

4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane (PubChem CID 142345382) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane
PubChem CID142345382
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane
SMILESCCC.Cc1nnc2ccc(-c3cc(NC(C)C)ccc3Oc3ccc(F)cc3F)nn12
InChIInChI=1S/C21H19F2N5O.C3H8/c1-12(2)24-15-5-8-19(29-20-7-4-14(22)10-17(20)23)16(11-15)18-6-9-21-26-25-13(3)28(21)27-18;1-3-2/h4-12,24H,1-3H3;3H2,1-2H3
InChIKeyLPYUAAYFYHAYOO-UHFFFAOYSA-N
XLogP6.41
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane?
The IUPAC name of 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane (CID 142345382) is 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane?
The canonical SMILES for 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane is CCC.Cc1nnc2ccc(-c3cc(NC(C)C)ccc3Oc3ccc(F)cc3F)nn12.
What is the InChIKey of 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane?
The InChIKey is LPYUAAYFYHAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O.C3H8/c1-12(2)24-15-5-8-19(29-20-7-4-14(22)10-17(20)23)16(11-15)18-6-9-21-26-25-13(3)28(21)27-18;1-3-2/h4-12,24H,1-3H3;3H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane?
4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane has a molecular weight of 439.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane is sourced from PubChem (CID 142345382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).