4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole

C21H18F3N5O2 — CID 25125139

IUPAC4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole
SMILESCOc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18F3N5O2/c1-14-10-28(13-25-14)19-7-6-16(9-20(19)30-2)18-12-29(27-26-18)11-15-4-3-5-17(8-15)31-21(22,23)24/h3-10,12-13H,11H2,1-2H3
InChIKeyPKQNUNFWWNULFH-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.39
Rot. Bonds6

About 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole

4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole (PubChem CID 25125139) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole.

Molecular Properties

Compound Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole
PubChem CID25125139
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole
SMILESCOc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H18F3N5O2/c1-14-10-28(13-25-14)19-7-6-16(9-20(19)30-2)18-12-29(27-26-18)11-15-4-3-5-17(8-15)31-21(22,23)24/h3-10,12-13H,11H2,1-2H3
InChIKeyPKQNUNFWWNULFH-UHFFFAOYSA-N
XLogP4.39
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole?
The IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole (CID 25125139) is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole.
What is the SMILES notation for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole?
The canonical SMILES for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole is COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole?
The InChIKey is PKQNUNFWWNULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-14-10-28(13-25-14)19-7-6-16(9-20(19)30-2)18-12-29(27-26-18)11-15-4-3-5-17(8-15)31-21(22,23)24/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole?
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole has a molecular weight of 429.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole is sourced from PubChem (CID 25125139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).