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

C21H19F3N4O3 — CID 118161925

IUPAC3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1nc(C)n(C(C)COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C21H19F3N4O3/c1-12(28-14(3)25-13(2)26-28)11-29-20-18-10-16(6-9-19(18)31-27-20)15-4-7-17(8-5-15)30-21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyFUPJLBQUSBHECV-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.24
Rot. Bonds6

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

3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161925) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161925
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1nc(C)n(C(C)COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C21H19F3N4O3/c1-12(28-14(3)25-13(2)26-28)11-29-20-18-10-16(6-9-19(18)31-27-20)15-4-7-17(8-5-15)30-21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyFUPJLBQUSBHECV-UHFFFAOYSA-N
XLogP5.24
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.24
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)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161925) is 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1nc(C)n(C(C)COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.
What is the InChIKey of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is FUPJLBQUSBHECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12(28-14(3)25-13(2)26-28)11-29-20-18-10-16(6-9-19(18)31-27-20)15-4-7-17(8-5-15)30-21(22,23)24/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 432.40 g/mol, XLogP of 5.24, 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)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).