4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one

C19H15F6N3O — CID 15295110

IUPAC4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C19H15F6N3O/c20-18(21,22)14-8-13(9-15(10-14)19(23,24)25)6-7-16-26-27-17(29)28(16)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,27,29)
InChIKeyUEYLJXAYIYPIMB-UHFFFAOYSA-N
MW415.34 g/mol
LogP4.44
Rot. Bonds5

About 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one

4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 15295110) has the molecular formula C19H15F6N3O and a molecular weight of 415.34 g/mol. Its IUPAC name is 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one
PubChem CID15295110
Molecular FormulaC19H15F6N3O
Molecular Weight415.34 g/mol
Exact Mass415.11
IUPAC Name4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1
InChIInChI=1S/C19H15F6N3O/c20-18(21,22)14-8-13(9-15(10-14)19(23,24)25)6-7-16-26-27-17(29)28(16)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,27,29)
InChIKeyUEYLJXAYIYPIMB-UHFFFAOYSA-N
XLogP4.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one (CID 15295110) is 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UEYLJXAYIYPIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O/c20-18(21,22)14-8-13(9-15(10-14)19(23,24)25)6-7-16-26-27-17(29)28(16)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H,27,29).
What are the key properties of 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 415.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 15295110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).