N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H20FN5O2 — CID 53298177

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(OC)c(CCNc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C21H20FN5O2/c1-28-17-7-8-18(29-2)15(13-17)11-12-23-19-9-10-20-24-25-21(27(20)26-19)14-3-5-16(22)6-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,26)
InChIKeyOOOBJCFXMQZMFT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.60
Rot. Bonds7

About N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 53298177) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID53298177
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(OC)c(CCNc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C21H20FN5O2/c1-28-17-7-8-18(29-2)15(13-17)11-12-23-19-9-10-20-24-25-21(27(20)26-19)14-3-5-16(22)6-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,26)
InChIKeyOOOBJCFXMQZMFT-UHFFFAOYSA-N
XLogP3.60
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 53298177) is N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccc(OC)c(CCNc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OOOBJCFXMQZMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-28-17-7-8-18(29-2)15(13-17)11-12-23-19-9-10-20-24-25-21(27(20)26-19)14-3-5-16(22)6-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 393.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 53298177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).