N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H13F3N6S — CID 71846727

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1nc2ccccc2s1
InChIInChI=1S/C16H13F3N6S/c1-9(14-21-10-4-2-3-5-11(10)26-14)8-20-12-6-7-13-22-23-15(16(17,18)19)25(13)24-12/h2-7,9H,8H2,1H3,(H,20,24)
InChIKeyAEDWHMVFFAVYPF-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.97
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 71846727) has the molecular formula C16H13F3N6S and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID71846727
Molecular FormulaC16H13F3N6S
Molecular Weight378.38 g/mol
Exact Mass378.09
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1nc2ccccc2s1
InChIInChI=1S/C16H13F3N6S/c1-9(14-21-10-4-2-3-5-11(10)26-14)8-20-12-6-7-13-22-23-15(16(17,18)19)25(13)24-12/h2-7,9H,8H2,1H3,(H,20,24)
InChIKeyAEDWHMVFFAVYPF-UHFFFAOYSA-N
XLogP3.97
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]propane-1,3-diamine
CID 106950639
(1S)-1-(furan-2-yl)-N,N-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 94805960
(1R)-1-(2-chlorophenyl)-N,N-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35916554
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 133472762
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-[2-(2-methylphenoxy)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133336408
methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
CID 97351854
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504301
N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51931109
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 30096596
6-[2-(1,3-benzothiazol-2-yl)propylamino]pyrazine-2-carboxamide
CID 75469836
N',N'-diethyl-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35870058

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 71846727) is N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is AEDWHMVFFAVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6S/c1-9(14-21-10-4-2-3-5-11(10)26-14)8-20-12-6-7-13-22-23-15(16(17,18)19)25(13)24-12/h2-7,9H,8H2,1H3,(H,20,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 378.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 71846727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).