N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C14H11F4N5 — CID 24587903

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(CNc2ccc3nnc(C(F)(F)F)n3n2)ccc1F
InChIInChI=1S/C14H11F4N5/c1-8-6-9(2-3-10(8)15)7-19-11-4-5-12-20-21-13(14(16,17)18)23(12)22-11/h2-6H,7H2,1H3,(H,19,22)
InChIKeyQKLUENJGPLLOIY-UHFFFAOYSA-N
MW325.27 g/mol
LogP3.20
Rot. Bonds3

About N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 24587903) has the molecular formula C14H11F4N5 and a molecular weight of 325.27 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID24587903
Molecular FormulaC14H11F4N5
Molecular Weight325.27 g/mol
Exact Mass325.10
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(CNc2ccc3nnc(C(F)(F)F)n3n2)ccc1F
InChIInChI=1S/C14H11F4N5/c1-8-6-9(2-3-10(8)15)7-19-11-4-5-12-20-21-13(14(16,17)18)23(12)22-11/h2-6H,7H2,1H3,(H,19,22)
InChIKeyQKLUENJGPLLOIY-UHFFFAOYSA-N
XLogP3.20
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300910
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367838
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 31260275
[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide
CID 16581976
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39352377
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275565
3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489716
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133272731
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-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 24587903) is N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cc(CNc2ccc3nnc(C(F)(F)F)n3n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is QKLUENJGPLLOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5/c1-8-6-9(2-3-10(8)15)7-19-11-4-5-12-20-21-13(14(16,17)18)23(12)22-11/h2-6H,7H2,1H3,(H,19,22).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 325.27 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 24587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).