3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H17F3N4O2 — CID 142362307

IUPAC3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOC/C(C)=C\c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C18H17F3N4O2/c1-3-26-11-12(2)10-17-23-22-16-9-8-15(24-25(16)17)13-4-6-14(7-5-13)27-18(19,20)21/h4-10H,3,11H2,1-2H3/b12-10-
InChIKeyRPBLAMBHFOMSEF-BENRWUELSA-N
MW378.35 g/mol
LogP4.13
Rot. Bonds6

About 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362307) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362307
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOC/C(C)=C\c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C18H17F3N4O2/c1-3-26-11-12(2)10-17-23-22-16-9-8-15(24-25(16)17)13-4-6-14(7-5-13)27-18(19,20)21/h4-10H,3,11H2,1-2H3/b12-10-
InChIKeyRPBLAMBHFOMSEF-BENRWUELSA-N
XLogP4.13
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 24895172
Bms-561388
CID 9908904
7-(4,6-Di-tert-butylpyrimidin-2-yl)-3-(4-trifluoromethoxyphenyl)-5,6,7,8-tetrahydro(1,2,4)triazolo(4,3-a)pyrazine
CID 91884614
Triazolopyridazine, 18
CID 42647289
PS-13 C-11
CID 138320044
N,N-Diethyl-(2-(4-(2-(18F)fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-A)pyrimidine-3-YL)acetamide
CID 23582365
N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
Triazolopyridazine, 17
CID 44143459
2-(2-(4-(3-fluoropropoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 24895170
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
2-(5,7-diethyl-2-(4-(2-fluoroethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625548
3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362307) is 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is CCOC/C(C)=C\c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.
What is the InChIKey of 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RPBLAMBHFOMSEF-BENRWUELSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-3-26-11-12(2)10-17-23-22-16-9-8-15(24-25(16)17)13-4-6-14(7-5-13)27-18(19,20)21/h4-10H,3,11H2,1-2H3/b12-10-.
What are the key properties of 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 378.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-ethoxy-2-methylprop-1-enyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).