N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

C22H18F3N5O2 — CID 134795597

IUPACN-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESCOC1=CC=C(C=C1)CCNC(=O)C2=NN3C=NN=C3C(=C2)C4=CC(=CC=C4)C(F)(F)F
InChIInChI=1S/C22H18F3N5O2/c1-32-17-7-5-14(6-8-17)9-10-26-21(31)19-12-18(20-28-27-13-30(20)29-19)15-3-2-4-16(11-15)22(23,24)25/h2-8,11-13H,9-10H2,1H3,(H,26,31)
InChIKeyRMLXCWQEVQTFGJ-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.80
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134795597) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134795597
Molecular FormulaC22H18F3N5O2
Molecular Weight441.40 g/mol
Exact Mass441.14
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESCOC1=CC=C(C=C1)CCNC(=O)C2=NN3C=NN=C3C(=C2)C4=CC(=CC=C4)C(F)(F)F
InChIInChI=1S/C22H18F3N5O2/c1-32-17-7-5-14(6-8-17)9-10-26-21(31)19-12-18(20-28-27-13-30(20)29-19)15-3-2-4-16(11-15)22(23,24)25/h2-8,11-13H,9-10H2,1H3,(H,26,31)
InChIKeyRMLXCWQEVQTFGJ-UHFFFAOYSA-N
XLogP3.80
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity629

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134795597) is N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is COC1=CC=C(C=C1)CCNC(=O)C2=NN3C=NN=C3C(=C2)C4=CC(=CC=C4)C(F)(F)F.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is RMLXCWQEVQTFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-32-17-7-5-14(6-8-17)9-10-26-21(31)19-12-18(20-28-27-13-30(20)29-19)15-3-2-4-16(11-15)22(23,24)25/h2-8,11-13H,9-10H2,1H3,(H,26,31).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).