N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C13H9F3N8 — CID 687922

IUPACN-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12
InChIInChI=1S/C13H9F3N8/c14-13(15,16)12-20-19-11-6-5-10(21-24(11)12)17-7-23-9-4-2-1-3-8(9)18-22-23/h1-6H,7H2,(H,17,21)
InChIKeyUGTWCHZZXZJXIF-UHFFFAOYSA-N
MW334.27 g/mol
LogP1.96
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 687922) has the molecular formula C13H9F3N8 and a molecular weight of 334.27 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID687922
Molecular FormulaC13H9F3N8
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC NameN-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12
InChIInChI=1S/C13H9F3N8/c14-13(15,16)12-20-19-11-6-5-10(21-24(11)12)17-7-23-9-4-2-1-3-8(9)18-22-23/h1-6H,7H2,(H,17,21)
InChIKeyUGTWCHZZXZJXIF-UHFFFAOYSA-N
XLogP1.96
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-butan-2-yl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 3583535
1-[2-(1H-Benzimidazol-2-yl)ethyl]-1H-1,2,3-benzotriazole
CID 76325765
1-methyl-N-propyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 6621843
4-(3,5-dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-a]quinoxaline
CID 658284
N-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 1473320
4-(3,5-dimethyl-1H-pyrazol-1-yl)tetrazolo[1,5-a]quinoxaline
CID 1509786
N-cyclopentyl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 899185
1-(1H-benzimidazol-2-ylmethyl)benzotriazole
CID 3822419
2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]-N-methyl-ethanamine
CID 5272001
Cyclopentyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl-amine
CID 6622922
4-Cyclopentylamino-1-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline
CID 10245502
4-Methylamino-[1,2,4]triazolo[4,3-a]quinoxaline
CID 13385680

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 687922) is N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UGTWCHZZXZJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N8/c14-13(15,16)12-20-19-11-6-5-10(21-24(11)12)17-7-23-9-4-2-1-3-8(9)18-22-23/h1-6H,7H2,(H,17,21).
What are the key properties of N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 334.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 687922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).