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

C6H10FN3O2 — CID 126953635

IUPAC5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(CF)nn(CCO)c1=O
InChIInChI=1S/C6H10FN3O2/c1-9-5(4-7)8-10(2-3-11)6(9)12/h11H,2-4H2,1H3
InChIKeyNOTGSIMOKURKHQ-UHFFFAOYSA-N
MW175.16 g/mol
LogP-0.96
Rot. Bonds3

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

5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953635) has the molecular formula C6H10FN3O2 and a molecular weight of 175.16 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953635
Molecular FormulaC6H10FN3O2
Molecular Weight175.16 g/mol
Exact Mass175.08
IUPAC Name5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(CF)nn(CCO)c1=O
InChIInChI=1S/C6H10FN3O2/c1-9-5(4-7)8-10(2-3-11)6(9)12/h11H,2-4H2,1H3
InChIKeyNOTGSIMOKURKHQ-UHFFFAOYSA-N
XLogP-0.96
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 73167699
2-[(2R)-2-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 57927632
2-[(2S)-2-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 57927684
2-[(1R)-1-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 68685165
2-[(3R)-3-fluoro-3-hydroxypropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 68685166
2-(2-Fluoro-3-hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
CID 68789264
2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
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
1-(3-fluoro-2-hydroxypropyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165606268
2-Ethyl-5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-one
CID 20731856

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953635) is 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(CF)nn(CCO)c1=O.
What is the InChIKey of 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is NOTGSIMOKURKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3O2/c1-9-5(4-7)8-10(2-3-11)6(9)12/h11H,2-4H2,1H3.
What are the key properties of 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one?
5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 175.16 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-(2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).