2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one

C11H12ClN3O — CID 134087386

IUPAC2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc(Cl)cc2)c(=O)n1C
InChIInChI=1S/C11H12ClN3O/c1-8-13-15(11(16)14(8)2)7-9-3-5-10(12)6-4-9/h3-6H,7H2,1-2H3
InChIKeyPBAIZKZMWZEXDP-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.59
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 134087386) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID134087386
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc(Cl)cc2)c(=O)n1C
InChIInChI=1S/C11H12ClN3O/c1-8-13-15(11(16)14(8)2)7-9-3-5-10(12)6-4-9/h3-6H,7H2,1-2H3
InChIKeyPBAIZKZMWZEXDP-UHFFFAOYSA-N
XLogP1.59
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-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

2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 71011648
2-[4-chloro-2-[(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
CID 22272288
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 166241304
2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3772206
5-[[3-(5-chloro-2-pyridinyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]pyridine-3-carbonitrile
CID 167917639
5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 156847461
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
2-[(4-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63279074
2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 134087386) is 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is PBAIZKZMWZEXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-8-13-15(11(16)14(8)2)7-9-3-5-10(12)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 237.69 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134087386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).