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

C21H19F3N6O2 — CID 66855843

IUPAC5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(OC(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H19F3N6O2/c1-13-11-30(12-25-13)17-8-7-14(9-18(17)31-3)19-27-20(29(2)28-19)26-15-5-4-6-16(10-15)32-21(22,23)24/h4-12H,1-3H3,(H,26,27,28)
InChIKeyXQMCZHMNJPMERC-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.63
Rot. Bonds6

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

5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (PubChem CID 66855843) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
PubChem CID66855843
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(OC(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H19F3N6O2/c1-13-11-30(12-25-13)17-8-7-14(9-18(17)31-3)19-27-20(29(2)28-19)26-15-5-4-6-16(10-15)32-21(22,23)24/h4-12H,1-3H3,(H,26,27,28)
InChIKeyXQMCZHMNJPMERC-UHFFFAOYSA-N
XLogP4.63
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (CID 66855843) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3cccc(OC(F)(F)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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is XQMCZHMNJPMERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-13-11-30(12-25-13)17-8-7-14(9-18(17)31-3)19-27-20(29(2)28-19)26-15-5-4-6-16(10-15)32-21(22,23)24/h4-12H,1-3H3,(H,26,27,28).
What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 444.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 66855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).