5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

C11H6F4N4O2 — CID 15217767

IUPAC5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H6F4N4O2/c1-18-9(11(13,14)15)17-19(10(18)21)7-3-8(20)5(4-16)2-6(7)12/h2-3,20H,1H3
InChIKeyVMMRDSOHBCAFQW-UHFFFAOYSA-N
MW302.19 g/mol
LogP1.31
Rot. Bonds1

About 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 15217767) has the molecular formula C11H6F4N4O2 and a molecular weight of 302.19 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID15217767
Molecular FormulaC11H6F4N4O2
Molecular Weight302.19 g/mol
Exact Mass302.04
IUPAC Name5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H6F4N4O2/c1-18-9(11(13,14)15)17-19(10(18)21)7-3-8(20)5(4-16)2-6(7)12/h2-3,20H,1H3
InChIKeyVMMRDSOHBCAFQW-UHFFFAOYSA-N
XLogP1.31
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (CID 15217767) is 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is Cn1c(C(F)(F)F)nn(-c2cc(O)c(C#N)cc2F)c1=O.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is VMMRDSOHBCAFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N4O2/c1-18-9(11(13,14)15)17-19(10(18)21)7-3-8(20)5(4-16)2-6(7)12/h2-3,20H,1H3.
What are the key properties of 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 302.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 15217767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).