3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C20H17F3N4O3 — CID 118161872

IUPAC3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1nc(C)n(CCOc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C20H17F3N4O3/c1-12-24-13(2)27(25-12)9-10-28-19-17-11-15(5-8-18(17)30-26-19)14-3-6-16(7-4-14)29-20(21,22)23/h3-8,11H,9-10H2,1-2H3
InChIKeyVELVVANEBIQNDE-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.68
Rot. Bonds6

About 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161872) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161872
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1nc(C)n(CCOc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C20H17F3N4O3/c1-12-24-13(2)27(25-12)9-10-28-19-17-11-15(5-8-18(17)30-26-19)14-3-6-16(7-4-14)29-20(21,22)23/h3-8,11H,9-10H2,1-2H3
InChIKeyVELVVANEBIQNDE-UHFFFAOYSA-N
XLogP4.68
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161872) is 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1nc(C)n(CCOc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.
What is the InChIKey of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is VELVVANEBIQNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12-24-13(2)27(25-12)9-10-28-19-17-11-15(5-8-18(17)30-26-19)14-3-6-16(7-4-14)29-20(21,22)23/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 418.38 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).