ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

C20H16F2N6O3 — CID 134516299

IUPACethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
SMILESCCOC(=O)Nc1cc(-c2cc(N)ccc2Oc2ccc(F)cc2F)nn2cnnc12
InChIInChI=1S/C20H16F2N6O3/c1-2-30-20(29)25-16-9-15(27-28-10-24-26-19(16)28)13-8-12(23)4-6-17(13)31-18-5-3-11(21)7-14(18)22/h3-10H,2,23H2,1H3,(H,25,29)
InChIKeyWUFOZTYDJBFKEH-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.01
Rot. Bonds5

About ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate (PubChem CID 134516299) has the molecular formula C20H16F2N6O3 and a molecular weight of 426.38 g/mol. Its IUPAC name is ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
PubChem CID134516299
Molecular FormulaC20H16F2N6O3
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Nameethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
SMILESCCOC(=O)Nc1cc(-c2cc(N)ccc2Oc2ccc(F)cc2F)nn2cnnc12
InChIInChI=1S/C20H16F2N6O3/c1-2-30-20(29)25-16-9-15(27-28-10-24-26-19(16)28)13-8-12(23)4-6-17(13)31-18-5-3-11(21)7-14(18)22/h3-10H,2,23H2,1H3,(H,25,29)
InChIKeyWUFOZTYDJBFKEH-UHFFFAOYSA-N
XLogP4.01
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 134516418
4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
CID 134516562
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 134516421
4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane
CID 142345382
6-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 134516589
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
N-[3-(2,4-difluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]phenyl]prop-2-enamide
CID 146575622
ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 129039328

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate?
The IUPAC name of ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate (CID 134516299) is ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate?
The canonical SMILES for ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate is CCOC(=O)Nc1cc(-c2cc(N)ccc2Oc2ccc(F)cc2F)nn2cnnc12.
What is the InChIKey of ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate?
The InChIKey is WUFOZTYDJBFKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O3/c1-2-30-20(29)25-16-9-15(27-28-10-24-26-19(16)28)13-8-12(23)4-6-17(13)31-18-5-3-11(21)7-14(18)22/h3-10H,2,23H2,1H3,(H,25,29).
What are the key properties of ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate?
ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate has a molecular weight of 426.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[5-amino-2-(2,4-difluorophenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate is sourced from PubChem (CID 134516299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).