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

C20H17F3N6O — CID 66855626

IUPAC5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cc(F)c(F)c(F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H17F3N6O/c1-11-9-29(10-24-11)16-5-4-12(6-17(16)30-3)19-26-20(28(2)27-19)25-13-7-14(21)18(23)15(22)8-13/h4-10H,1-3H3,(H,25,26,27)
InChIKeyCOAZJCWUUKESRJ-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.15
Rot. Bonds5

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

5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 66855626) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
PubChem CID66855626
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cc(F)c(F)c(F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H17F3N6O/c1-11-9-29(10-24-11)16-5-4-12(6-17(16)30-3)19-26-20(28(2)27-19)25-13-7-14(21)18(23)15(22)8-13/h4-10H,1-3H3,(H,25,26,27)
InChIKeyCOAZJCWUUKESRJ-UHFFFAOYSA-N
XLogP4.15
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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]-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
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
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine (CID 66855626) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3cc(F)c(F)c(F)c3)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is COAZJCWUUKESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-11-9-29(10-24-11)16-5-4-12(6-17(16)30-3)19-26-20(28(2)27-19)25-13-7-14(21)18(23)15(22)8-13/h4-10H,1-3H3,(H,25,26,27).
What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 414.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 66855626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).