1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

C24H30F3N5O3 — CID 58136878

IUPAC1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(OCCC(F)(F)F)cc(C(C)(C)C)c2)nc2c(C)c(C)c(OCC)nn12
InChIInChI=1S/C24H30F3N5O3/c1-7-34-21-15(3)14(2)20-29-31(22(28)32(20)30-21)13-19(33)16-10-17(23(4,5)6)12-18(11-16)35-9-8-24(25,26)27/h10-12,28H,7-9,13H2,1-6H3/b28-22+
InChIKeyWKLOHETWXISCEH-XAYXJRQQSA-N
MW493.53 g/mol
LogP4.54
Rot. Bonds8

About 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (PubChem CID 58136878) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
PubChem CID58136878
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(OCCC(F)(F)F)cc(C(C)(C)C)c2)nc2c(C)c(C)c(OCC)nn12
InChIInChI=1S/C24H30F3N5O3/c1-7-34-21-15(3)14(2)20-29-31(22(28)32(20)30-21)13-19(33)16-10-17(23(4,5)6)12-18(11-16)35-9-8-24(25,26)27/h10-12,28H,7-9,13H2,1-6H3/b28-22+
InChIKeyWKLOHETWXISCEH-XAYXJRQQSA-N
XLogP4.54
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The IUPAC name of 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (CID 58136878) is 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.
What is the SMILES notation for 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The canonical SMILES for 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is [H]/N=c1\n(CC(=O)c2cc(OCCC(F)(F)F)cc(C(C)(C)C)c2)nc2c(C)c(C)c(OCC)nn12.
What is the InChIKey of 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The InChIKey is WKLOHETWXISCEH-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-7-34-21-15(3)14(2)20-29-31(22(28)32(20)30-21)13-19(33)16-10-17(23(4,5)6)12-18(11-16)35-9-8-24(25,26)27/h10-12,28H,7-9,13H2,1-6H3/b28-22+.
What are the key properties of 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone has a molecular weight of 493.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(3,3,3-trifluoropropoxy)phenyl]-2-(6-ethoxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is sourced from PubChem (CID 58136878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).