4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one

C12H16N4O — CID 50976875

IUPAC4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1-n1c(CNC)n[nH]c1=O
InChIInChI=1S/C12H16N4O/c1-3-9-6-4-5-7-10(9)16-11(8-13-2)14-15-12(16)17/h4-7,13H,3,8H2,1-2H3,(H,15,17)
InChIKeyQOUXKQOUDFTFAZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.84
Rot. Bonds4

About 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one

4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50976875) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID50976875
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1-n1c(CNC)n[nH]c1=O
InChIInChI=1S/C12H16N4O/c1-3-9-6-4-5-7-10(9)16-11(8-13-2)14-15-12(16)17/h4-7,13H,3,8H2,1-2H3,(H,15,17)
InChIKeyQOUXKQOUDFTFAZ-UHFFFAOYSA-N
XLogP0.84
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 50976875) is 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CCc1ccccc1-n1c(CNC)n[nH]c1=O.
What is the InChIKey of 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QOUXKQOUDFTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-9-6-4-5-7-10(9)16-11(8-13-2)14-15-12(16)17/h4-7,13H,3,8H2,1-2H3,(H,15,17).
What are the key properties of 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 232.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50976875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).