N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H15F4N5 — CID 133367838

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(CNc2nn3c(C(F)(F)F)nnc3c(C)c2C)ccc1F
InChIInChI=1S/C16H15F4N5/c1-8-6-11(4-5-12(8)17)7-21-13-9(2)10(3)14-22-23-15(16(18,19)20)25(14)24-13/h4-6H,7H2,1-3H3,(H,21,24)
InChIKeyRPTAUQRULGXRRN-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.82
Rot. Bonds3

About N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133367838) has the molecular formula C16H15F4N5 and a molecular weight of 353.32 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133367838
Molecular FormulaC16H15F4N5
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(CNc2nn3c(C(F)(F)F)nnc3c(C)c2C)ccc1F
InChIInChI=1S/C16H15F4N5/c1-8-6-11(4-5-12(8)17)7-21-13-9(2)10(3)14-22-23-15(16(18,19)20)25(14)24-13/h4-6H,7H2,1-3H3,(H,21,24)
InChIKeyRPTAUQRULGXRRN-UHFFFAOYSA-N
XLogP3.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-methoxy-3-pyridinyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367850
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587903
N-[(1,5-dimethylpyrazol-4-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133405643
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133428510
N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367648
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133473812
4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
CID 122058687
N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide
CID 133388244
N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 133430002
3-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137258041
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133367838) is N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cc(CNc2nn3c(C(F)(F)F)nnc3c(C)c2C)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is RPTAUQRULGXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5/c1-8-6-11(4-5-12(8)17)7-21-13-9(2)10(3)14-22-23-15(16(18,19)20)25(14)24-13/h4-6H,7H2,1-3H3,(H,21,24).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 353.32 g/mol, XLogP of 3.82, 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]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).