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
SMILESCOc1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c3nncn3n2)cc1
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
MW441.41 g/mol
LogP3.79
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 441.41 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 Weight441.41 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
SMILESCOc1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c3nncn3n2)cc1
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
XLogP3.79
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 COc1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c3nncn3n2)cc1.
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 441.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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).