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

C23H24FN5O2 — CID 20878006

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCOc1ccc(CCNc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1OCC
InChIInChI=1S/C23H24FN5O2/c1-3-30-19-10-5-16(15-20(19)31-4-2)13-14-25-21-11-12-22-26-27-23(29(22)28-21)17-6-8-18(24)9-7-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,28)
InChIKeyDYAWHKJFAWCAGV-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.38
Rot. Bonds9

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

N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 20878006) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID20878006
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCOc1ccc(CCNc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1OCC
InChIInChI=1S/C23H24FN5O2/c1-3-30-19-10-5-16(15-20(19)31-4-2)13-14-25-21-11-12-22-26-27-23(29(22)28-21)17-6-8-18(24)9-7-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,28)
InChIKeyDYAWHKJFAWCAGV-UHFFFAOYSA-N
XLogP4.38
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 20878006) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCOc1ccc(CCNc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is DYAWHKJFAWCAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-3-30-19-10-5-16(15-20(19)31-4-2)13-14-25-21-11-12-22-26-27-23(29(22)28-21)17-6-8-18(24)9-7-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 421.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 20878006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).