5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one

C9H9ClN4O — CID 136999615

IUPAC5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one
SMILESNCc1nn(-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C9H9ClN4O/c10-6-2-1-3-7(4-6)14-9(15)12-8(5-11)13-14/h1-4H,5,11H2,(H,12,13,15)
InChIKeyRJNHRDXIBOQNEV-UHFFFAOYSA-N
MW224.65 g/mol
LogP0.67
Rot. Bonds2

About 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one

5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999615) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID136999615
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one
SMILESNCc1nn(-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C9H9ClN4O/c10-6-2-1-3-7(4-6)14-9(15)12-8(5-11)13-14/h1-4H,5,11H2,(H,12,13,15)
InChIKeyRJNHRDXIBOQNEV-UHFFFAOYSA-N
XLogP0.67
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999513
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
5-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999563
[1-(3-chlorophenyl)-5-cyclopropylpyrazol-3-yl]methanamine
CID 82086673
4-(aminomethyl)-1-(3-chlorophenyl)pyrazol-5-amine
CID 115069399
[4-[1-(3-chlorophenyl)tetrazol-5-yl]phenyl]methanamine
CID 82228168
1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 54687297
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94939947
2-[3,5-diamino-1-(3-chlorophenyl)pyrazol-4-yl]ethanol
CID 115056429
5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one
CID 141050539
1-(3-chlorophenyl)-3-methylpyrazole-4,5-diamine
CID 10513268
[1-(3-chlorophenyl)-5-cyclopropylpyrazol-4-yl]methanamine
CID 66441286

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one (CID 136999615) is 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one is NCc1nn(-c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is RJNHRDXIBOQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c10-6-2-1-3-7(4-6)14-9(15)12-8(5-11)13-14/h1-4H,5,11H2,(H,12,13,15).
What are the key properties of 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one?
5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 224.65 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).