N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine

C22H22ClN5O — CID 89479811

IUPACN-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(-c2ccccc2)c(Oc2ccc3nnc(Cl)n3n2)c1
InChIInChI=1S/C22H22ClN5O/c1-3-27(4-2)15-16-10-11-18(17-8-6-5-7-9-17)19(14-16)29-21-13-12-20-24-25-22(23)28(20)26-21/h5-14H,3-4,15H2,1-2H3
InChIKeyRMFKVYKAKGEWDT-UHFFFAOYSA-N
MW407.91 g/mol
LogP5.08
Rot. Bonds7

About N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine

N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine (PubChem CID 89479811) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine
PubChem CID89479811
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC NameN-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(-c2ccccc2)c(Oc2ccc3nnc(Cl)n3n2)c1
InChIInChI=1S/C22H22ClN5O/c1-3-27(4-2)15-16-10-11-18(17-8-6-5-7-9-17)19(14-16)29-21-13-12-20-24-25-22(23)28(20)26-21/h5-14H,3-4,15H2,1-2H3
InChIKeyRMFKVYKAKGEWDT-UHFFFAOYSA-N
XLogP5.08
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.91
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine (CID 89479811) is N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc(-c2ccccc2)c(Oc2ccc3nnc(Cl)n3n2)c1.
What is the InChIKey of N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine?
The InChIKey is RMFKVYKAKGEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-3-27(4-2)15-16-10-11-18(17-8-6-5-7-9-17)19(14-16)29-21-13-12-20-24-25-22(23)28(20)26-21/h5-14H,3-4,15H2,1-2H3.
What are the key properties of N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine?
N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine has a molecular weight of 407.91 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 89479811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).