5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C23H20F3N5O — CID 118719628

IUPAC5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C23H20F3N5O/c1-14-11-15(9-10-27-14)19-8-7-16(12-20(19)32-3)21-29-22(31(2)30-21)28-18-6-4-5-17(13-18)23(24,25)26/h4-13H,1-3H3,(H,28,29,30)
InChIKeyZZUQNLJXWMMPKN-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.62
Rot. Bonds5

About 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 118719628) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID118719628
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C23H20F3N5O/c1-14-11-15(9-10-27-14)19-8-7-16(12-20(19)32-3)21-29-22(31(2)30-21)28-18-6-4-5-17(13-18)23(24,25)26/h4-13H,1-3H3,(H,28,29,30)
InChIKeyZZUQNLJXWMMPKN-UHFFFAOYSA-N
XLogP5.62
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine with MolForge

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
Sgc-clk-1
CID 6539389
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 53
CID 6539395
(9) 1H-1,2,4-triazol-3-yl-anilines 3-F3CO(C6H4) 4-Pyridine
CID 57339840
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 6419809
2-[2-(2''''-Methoxy-biphenyl-3-yl)-2H-tetrazol-5-yl]-pyridine
CID 10308678
N-((1-ethylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 25025645
6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-amine
CID 42632633

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 118719628) is 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-c1ccnc(C)c1.
What is the InChIKey of 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is ZZUQNLJXWMMPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-14-11-15(9-10-27-14)19-8-7-16(12-20(19)32-3)21-29-22(31(2)30-21)28-18-6-4-5-17(13-18)23(24,25)26/h4-13H,1-3H3,(H,28,29,30).
What are the key properties of 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 439.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 118719628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).