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

C11H13ClN4O — CID 50984802

IUPAC4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H13ClN4O/c1-7-3-4-8(5-9(7)12)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17)
InChIKeyULACCYQWBMHHSX-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.24
Rot. Bonds3

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

4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50984802) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID50984802
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H13ClN4O/c1-7-3-4-8(5-9(7)12)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17)
InChIKeyULACCYQWBMHHSX-UHFFFAOYSA-N
XLogP1.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-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

4-(3-Chlorophenyl)-5-{[(4-methylphenyl)amino]methyl}-1,2,4-triazole-3-thiol
CID 865289
3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 858754
5-(((3-Chloro-4-methylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 846580
3-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 863740
4-benzyl-3-[(3-chloro-4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione
CID 858753
3-([(3-Chlorophenyl)amino]methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135632987
5-((3-CL-2-Methylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3796466
4-(2,3-dichlorophenyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50965356
4-(3-chlorophenyl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50965455
2-Chloro-4-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 136224594
4-(3-chloro-4-methylphenyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 172451324
N-(3-chloro-4-methylphenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 25674437

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 50984802) is 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ULACCYQWBMHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-7-3-4-8(5-9(7)12)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17).
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.70 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50984802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).