2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole

C19H13F3N4O2 — CID 70814874

IUPAC2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole
SMILESCOc1cc(-c2ncn(C=Cc3nc4ccccc4o3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4O2/c1-27-14-9-12(8-13(10-14)19(20,21)22)18-23-11-26(25-18)7-6-17-24-15-4-2-3-5-16(15)28-17/h2-11H,1H3
InChIKeyXJZBUNXHAULXDQ-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.74
Rot. Bonds4

About 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole

2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole (PubChem CID 70814874) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole
PubChem CID70814874
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole
SMILESCOc1cc(-c2ncn(C=Cc3nc4ccccc4o3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N4O2/c1-27-14-9-12(8-13(10-14)19(20,21)22)18-23-11-26(25-18)7-6-17-24-15-4-2-3-5-16(15)28-17/h2-11H,1H3
InChIKeyXJZBUNXHAULXDQ-UHFFFAOYSA-N
XLogP4.74
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole (CID 70814874) is 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole is COc1cc(-c2ncn(C=Cc3nc4ccccc4o3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole?
The InChIKey is XJZBUNXHAULXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c1-27-14-9-12(8-13(10-14)19(20,21)22)18-23-11-26(25-18)7-6-17-24-15-4-2-3-5-16(15)28-17/h2-11H,1H3.
What are the key properties of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole?
2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole has a molecular weight of 386.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 70814874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).