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

C4H6FN3O — CID 141030861

IUPAC2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(CF)c(=O)[nH]1
InChIInChI=1S/C4H6FN3O/c1-3-6-4(9)8(2-5)7-3/h2H2,1H3,(H,6,7,9)
InChIKeyWEMVFWMACUQBPW-UHFFFAOYSA-N
MW131.11 g/mol
LogP-0.19
Rot. Bonds1

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

2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 141030861) has the molecular formula C4H6FN3O and a molecular weight of 131.11 g/mol. Its IUPAC name is 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID141030861
Molecular FormulaC4H6FN3O
Molecular Weight131.11 g/mol
Exact Mass131.05
IUPAC Name2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(CF)c(=O)[nH]1
InChIInChI=1S/C4H6FN3O/c1-3-6-4(9)8(2-5)7-3/h2H2,1H3,(H,6,7,9)
InChIKeyWEMVFWMACUQBPW-UHFFFAOYSA-N
XLogP-0.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.11
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,5-dimethyl-
CID 135541258
5-(Difluoromethyl)-2-methyl-1H-1,2,4-triazol-3(2H)-one
CID 135838251
2-(difluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136027759
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-ol
CID 136174480
5-ethyl-2-methyl-4H-1,2,4-triazol-3-one
CID 136313162
2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 162568021
2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135722089
2-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136508282
2,5-dimethyl-4H-1,2,4-triazol-3-one;ethane
CID 141787205
2-methyl-5-propyl-4H-1,2,4-triazol-3-one
CID 148778116
5-(difluoromethyl)-2-methyl-4H-1,2,4-triazol-3-one;methane
CID 159863073
2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen
CID 171513833

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 141030861) is 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1nn(CF)c(=O)[nH]1.
What is the InChIKey of 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is WEMVFWMACUQBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FN3O/c1-3-6-4(9)8(2-5)7-3/h2H2,1H3,(H,6,7,9).
What are the key properties of 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 131.11 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141030861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).