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

C13H11F6N3O — CID 135457359

IUPAC5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CCCC(F)(F)F)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F6N3O/c14-12(15,16)7-3-6-10-20-11(23)22(21-10)9-5-2-1-4-8(9)13(17,18)19/h1-2,4-5H,3,6-7H2,(H,20,21,23)
InChIKeyIUDWCWNBLVTJAM-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.46
Rot. Bonds4

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

5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 135457359) has the molecular formula C13H11F6N3O and a molecular weight of 339.24 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
PubChem CID135457359
Molecular FormulaC13H11F6N3O
Molecular Weight339.24 g/mol
Exact Mass339.08
IUPAC Name5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CCCC(F)(F)F)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F6N3O/c14-12(15,16)7-3-6-10-20-11(23)22(21-10)9-5-2-1-4-8(9)13(17,18)19/h1-2,4-5H,3,6-7H2,(H,20,21,23)
InChIKeyIUDWCWNBLVTJAM-UHFFFAOYSA-N
XLogP3.46
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one (CID 135457359) is 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(CCCC(F)(F)F)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is IUDWCWNBLVTJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O/c14-12(15,16)7-3-6-10-20-11(23)22(21-10)9-5-2-1-4-8(9)13(17,18)19/h1-2,4-5H,3,6-7H2,(H,20,21,23).
What are the key properties of 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one?
5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 339.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135457359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).