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

C13H14F3N3O2 — CID 53421537

IUPAC5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(CO)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H14F3N3O2/c1-8(2)18-11(7-20)17-19(12(18)21)10-5-3-9(4-6-10)13(14,15)16/h3-6,8,20H,7H2,1-2H3
InChIKeyICCFUOSKIQIYHN-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.13
Rot. Bonds3

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

5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 53421537) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID53421537
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)n1c(CO)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H14F3N3O2/c1-8(2)18-11(7-20)17-19(12(18)21)10-5-3-9(4-6-10)13(14,15)16/h3-6,8,20H,7H2,1-2H3
InChIKeyICCFUOSKIQIYHN-UHFFFAOYSA-N
XLogP2.13
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1473435
2,5-Diethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172444079
5-Ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172453856
methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoate
CID 3699470
US20240166622, Example 21
CID 156317432
2-[3-Ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid
CID 15085469
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-fluorobenzonitrile
CID 22392635
5-(Bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 44816000
2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 53824014
4-(4-Methylphenyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 53853046
CID 58466009
CID 58466009

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 53421537) is 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CC(C)n1c(CO)nn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is ICCFUOSKIQIYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(2)18-11(7-20)17-19(12(18)21)10-5-3-9(4-6-10)13(14,15)16/h3-6,8,20H,7H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 301.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 53421537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).