N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H25N5O2 — CID 138999432

IUPACN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCOc1ccc(C2(CNc3ccc4nnc(C)n4n3)CCOCC2)cc1
InChIInChI=1S/C20H25N5O2/c1-3-27-17-6-4-16(5-7-17)20(10-12-26-13-11-20)14-21-18-8-9-19-23-22-15(2)25(19)24-18/h4-9H,3,10-14H2,1-2H3,(H,21,24)
InChIKeyFGUJMYLITMLVKR-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.99
Rot. Bonds6

About N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 138999432) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID138999432
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCOc1ccc(C2(CNc3ccc4nnc(C)n4n3)CCOCC2)cc1
InChIInChI=1S/C20H25N5O2/c1-3-27-17-6-4-16(5-7-17)20(10-12-26-13-11-20)14-21-18-8-9-19-23-22-15(2)25(19)24-18/h4-9H,3,10-14H2,1-2H3,(H,21,24)
InChIKeyFGUJMYLITMLVKR-UHFFFAOYSA-N
XLogP2.99
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 138999432) is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCOc1ccc(C2(CNc3ccc4nnc(C)n4n3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FGUJMYLITMLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-27-17-6-4-16(5-7-17)20(10-12-26-13-11-20)14-21-18-8-9-19-23-22-15(2)25(19)24-18/h4-9H,3,10-14H2,1-2H3,(H,21,24).
What are the key properties of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 367.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 138999432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).