2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide

C16H12F5N5O2 — CID 159160771

IUPAC2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide
SMILESCC(F)(F)c1nnc2c(CC(N)=O)cc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C16H12F5N5O2/c1-15(17,18)14-24-23-13-9(7-12(22)27)6-11(25-26(13)14)8-2-4-10(5-3-8)28-16(19,20)21/h2-6H,7H2,1H3,(H2,22,27)
InChIKeyJBBWKNFAZBGEKH-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.83
Rot. Bonds5

About 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide

2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide (PubChem CID 159160771) has the molecular formula C16H12F5N5O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide
PubChem CID159160771
Molecular FormulaC16H12F5N5O2
Molecular Weight401.30 g/mol
Exact Mass401.09
IUPAC Name2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide
SMILESCC(F)(F)c1nnc2c(CC(N)=O)cc(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C16H12F5N5O2/c1-15(17,18)14-24-23-13-9(7-12(22)27)6-11(25-26(13)14)8-2-4-10(5-3-8)28-16(19,20)21/h2-6H,7H2,1H3,(H2,22,27)
InChIKeyJBBWKNFAZBGEKH-UHFFFAOYSA-N
XLogP2.83
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555655
6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide
CID 134555509
6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 134543895
2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
CID 166086691
8-chloro-3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;N-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]acetamide;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methanol
CID 159392226
2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethanol
CID 116628785
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide (CID 159160771) is 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide is CC(F)(F)c1nnc2c(CC(N)=O)cc(-c3ccc(OC(F)(F)F)cc3)nn12.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide?
The InChIKey is JBBWKNFAZBGEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5O2/c1-15(17,18)14-24-23-13-9(7-12(22)27)6-11(25-26(13)14)8-2-4-10(5-3-8)28-16(19,20)21/h2-6H,7H2,1H3,(H2,22,27).
What are the key properties of 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide?
2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide has a molecular weight of 401.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]acetamide is sourced from PubChem (CID 159160771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).