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

C21H17F5N6O — CID 118719629

IUPAC5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)cc(F)c1-n1cnc(C)c1
InChIInChI=1S/C21H17F5N6O/c1-11-9-32(10-27-11)18-15(23)6-12(7-17(18)33-3)19-29-20(31(2)30-19)28-16-8-13(21(24,25)26)4-5-14(16)22/h4-10H,1-3H3,(H,28,29,30)
InChIKeyIJVGZSADNSFGIY-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.03
Rot. Bonds5

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

5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 118719629) has the molecular formula C21H17F5N6O and a molecular weight of 464.40 g/mol. Its IUPAC name is 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID118719629
Molecular FormulaC21H17F5N6O
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)cc(F)c1-n1cnc(C)c1
InChIInChI=1S/C21H17F5N6O/c1-11-9-32(10-27-11)18-15(23)6-12(7-17(18)33-3)19-29-20(31(2)30-19)28-16-8-13(21(24,25)26)4-5-14(16)22/h4-10H,1-3H3,(H,28,29,30)
InChIKeyIJVGZSADNSFGIY-UHFFFAOYSA-N
XLogP5.03
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-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-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856034
N-(4-fluoro-2-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856228
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(5-methoxy-2-methylphenyl)-2-methyl-1,2,4-triazol-3-amine
CID 67606450
N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856997
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694
N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 67608853
N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride
CID 67608492
[4-methoxy-2-[[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]methanol
CID 67606264
5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 66856947
(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857040
6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione
CID 178090545

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 118719629) is 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)cc(F)c1-n1cnc(C)c1.
What is the InChIKey of 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is IJVGZSADNSFGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N6O/c1-11-9-32(10-27-11)18-15(23)6-12(7-17(18)33-3)19-29-20(31(2)30-19)28-16-8-13(21(24,25)26)4-5-14(16)22/h4-10H,1-3H3,(H,28,29,30).
What are the key properties of 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 464.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 118719629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).