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

C10H5F6N3O2 — CID 171837606

IUPAC4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H5F6N3O2/c11-9(12,13)4-1-5(10(14,15)16)7(20)6(2-4)19-3-17-18-8(19)21/h1-3,20H,(H,18,21)
InChIKeyYTZLRFVDICJBNY-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.30
Rot. Bonds1

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

4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 171837606) has the molecular formula C10H5F6N3O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID171837606
Molecular FormulaC10H5F6N3O2
Molecular Weight313.16 g/mol
Exact Mass313.03
IUPAC Name4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H5F6N3O2/c11-9(12,13)4-1-5(10(14,15)16)7(20)6(2-4)19-3-17-18-8(19)21/h1-3,20H,(H,18,21)
InChIKeyYTZLRFVDICJBNY-UHFFFAOYSA-N
XLogP2.30
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 171837606) is 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1O.
What is the InChIKey of 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YTZLRFVDICJBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N3O2/c11-9(12,13)4-1-5(10(14,15)16)7(20)6(2-4)19-3-17-18-8(19)21/h1-3,20H,(H,18,21).
What are the key properties of 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 313.16 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 171837606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).