3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one

C13H17FN4O — CID 50971130

IUPAC3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCN(C)Cc1n[nH]c(=O)n1-c1cc(F)ccc1C
InChIInChI=1S/C13H17FN4O/c1-4-17(3)8-12-15-16-13(19)18(12)11-7-10(14)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,19)
InChIKeyZVZFVVVGMDVJOM-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.46
Rot. Bonds4

About 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one

3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 50971130) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID50971130
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCN(C)Cc1n[nH]c(=O)n1-c1cc(F)ccc1C
InChIInChI=1S/C13H17FN4O/c1-4-17(3)8-12-15-16-13(19)18(12)11-7-10(14)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,19)
InChIKeyZVZFVVVGMDVJOM-UHFFFAOYSA-N
XLogP1.46
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one (CID 50971130) is 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one is CCN(C)Cc1n[nH]c(=O)n1-c1cc(F)ccc1C.
What is the InChIKey of 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZVZFVVVGMDVJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-4-17(3)8-12-15-16-13(19)18(12)11-7-10(14)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,19).
What are the key properties of 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 264.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(methyl)amino]methyl]-4-(5-fluoro-2-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50971130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).