3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole

C21H18F3N5O2 — CID 66856047

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole
SMILESCOc1cc(-c2nc(Oc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18F3N5O2/c1-13-11-29(12-25-13)17-8-7-14(9-18(17)30-3)19-26-20(28(2)27-19)31-16-6-4-5-15(10-16)21(22,23)24/h4-12H,1-3H3
InChIKeyUAAJAJHKTPDSQY-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.80
Rot. Bonds5

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole (PubChem CID 66856047) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole
PubChem CID66856047
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole
SMILESCOc1cc(-c2nc(Oc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18F3N5O2/c1-13-11-29(12-25-13)17-8-7-14(9-18(17)30-3)19-26-20(28(2)27-19)31-16-6-4-5-15(10-16)21(22,23)24/h4-12H,1-3H3
InChIKeyUAAJAJHKTPDSQY-UHFFFAOYSA-N
XLogP4.80
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole (CID 66856047) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole is COc1cc(-c2nc(Oc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole?
The InChIKey is UAAJAJHKTPDSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-13-11-29(12-25-13)17-8-7-14(9-18(17)30-3)19-26-20(28(2)27-19)31-16-6-4-5-15(10-16)21(22,23)24/h4-12H,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole has a molecular weight of 429.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole is sourced from PubChem (CID 66856047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).