5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one

C11H14N4O — CID 136999513

IUPAC5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one
SMILESCc1cccc(-n2nc(CCN)[nH]c2=O)c1
InChIInChI=1S/C11H14N4O/c1-8-3-2-4-9(7-8)15-11(16)13-10(14-15)5-6-12/h2-4,7H,5-6,12H2,1H3,(H,13,14,16)
InChIKeyJAVHNHNRDYJJML-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.37
Rot. Bonds3

About 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one

5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999513) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one
PubChem CID136999513
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one
SMILESCc1cccc(-n2nc(CCN)[nH]c2=O)c1
InChIInChI=1S/C11H14N4O/c1-8-3-2-4-9(7-8)15-11(16)13-10(14-15)5-6-12/h2-4,7H,5-6,12H2,1H3,(H,13,14,16)
InChIKeyJAVHNHNRDYJJML-UHFFFAOYSA-N
XLogP0.37
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one
CID 136999615
5-(2-aminoethyl)-1-(3-methylphenyl)pyrazol-3-amine
CID 83864052
5-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999563
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999531
[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]methanamine
CID 82076540
2-[4-chloro-1-(3-methylphenyl)pyrazol-3-yl]ethanamine
CID 83896835
[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methanamine;hydrochloride
CID 68802903
3-[5-bromo-1-(3-methylphenyl)pyrazol-4-yl]propan-1-amine
CID 115053250
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
[1-(3-methylphenyl)-5-propan-2-ylpyrazol-3-yl]methanamine
CID 82081655
1,5-bis(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 13292301
5-amino-3-(3-methylphenyl)-1H-benzimidazol-2-one
CID 110491624

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one (CID 136999513) is 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one is Cc1cccc(-n2nc(CCN)[nH]c2=O)c1.
What is the InChIKey of 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is JAVHNHNRDYJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-8-3-2-4-9(7-8)15-11(16)13-10(14-15)5-6-12/h2-4,7H,5-6,12H2,1H3,(H,13,14,16).
What are the key properties of 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one?
5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 218.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).