5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C11H10F3N3O2 — CID 58580466

IUPAC5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1c(CO)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H10F3N3O2/c1-16-9(6-18)15-17(10(16)19)8-4-2-7(3-5-8)11(12,13)14/h2-5,18H,6H2,1H3
InChIKeyAYQUCEVMZNSGHO-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.08
Rot. Bonds2

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

5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 58580466) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID58580466
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1c(CO)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H10F3N3O2/c1-16-9(6-18)15-17(10(16)19)8-4-2-7(3-5-8)11(12,13)14/h2-5,18H,6H2,1H3
InChIKeyAYQUCEVMZNSGHO-UHFFFAOYSA-N
XLogP1.08
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 58580466) is 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is Cn1c(CO)nn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is AYQUCEVMZNSGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-16-9(6-18)15-17(10(16)19)8-4-2-7(3-5-8)11(12,13)14/h2-5,18H,6H2,1H3.
What are the key properties of 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 273.21 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 58580466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).