3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

C20H14BrF3N4O2 — CID 86711961

IUPAC3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C20H14BrF3N4O2/c1-12-25-19(26-28(12)11-13-3-2-4-15(21)9-13)17-10-18(30-27-17)14-5-7-16(8-6-14)29-20(22,23)24/h2-10H,11H2,1H3
InChIKeyZIXJXGZTXWDLOI-UHFFFAOYSA-N
MW479.26 g/mol
LogP5.62
Rot. Bonds5

About 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 86711961) has the molecular formula C20H14BrF3N4O2 and a molecular weight of 479.26 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID86711961
Molecular FormulaC20H14BrF3N4O2
Molecular Weight479.26 g/mol
Exact Mass478.03
IUPAC Name3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESCc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C20H14BrF3N4O2/c1-12-25-19(26-28(12)11-13-3-2-4-15(21)9-13)17-10-18(30-27-17)14-5-7-16(8-6-14)29-20(22,23)24/h2-10H,11H2,1H3
InChIKeyZIXJXGZTXWDLOI-UHFFFAOYSA-N
XLogP5.62
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.26
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 86711961) is 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is Cc1nc(-c2cc(-c3ccc(OC(F)(F)F)cc3)on2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is ZIXJXGZTXWDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4O2/c1-12-25-19(26-28(12)11-13-3-2-4-15(21)9-13)17-10-18(30-27-17)14-5-7-16(8-6-14)29-20(22,23)24/h2-10H,11H2,1H3.
What are the key properties of 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole?
3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 479.26 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 86711961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).