5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one

C8H14FN3O2 — CID 154642296

IUPAC5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CF)n(CCO)c1=O
InChIInChI=1S/C8H14FN3O2/c1-6(2)12-8(14)11(3-4-13)7(5-9)10-12/h6,13H,3-5H2,1-2H3
InChIKeyMVCHIUWNYMIVDK-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.09
Rot. Bonds4

About 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one

5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 154642296) has the molecular formula C8H14FN3O2 and a molecular weight of 203.22 g/mol. Its IUPAC name is 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID154642296
Molecular FormulaC8H14FN3O2
Molecular Weight203.22 g/mol
Exact Mass203.11
IUPAC Name5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1nc(CF)n(CCO)c1=O
InChIInChI=1S/C8H14FN3O2/c1-6(2)12-8(14)11(3-4-13)7(5-9)10-12/h6,13H,3-5H2,1-2H3
InChIKeyMVCHIUWNYMIVDK-UHFFFAOYSA-N
XLogP0.09
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
3-(fluoromethyl)-1-(2-hydroxyethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953635
1-(3-fluoro-2-hydroxypropyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165606268
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321
4-Ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
CID 154674818
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one (CID 154642296) is 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1nc(CF)n(CCO)c1=O.
What is the InChIKey of 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is MVCHIUWNYMIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O2/c1-6(2)12-8(14)11(3-4-13)7(5-9)10-12/h6,13H,3-5H2,1-2H3.
What are the key properties of 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 203.22 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 154642296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).