5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one

C15H11Cl2N3O2 — CID 141387646

IUPAC5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2nc(-c3c(Cl)cccc3Cl)[nH]c2=O)c1
InChIInChI=1S/C15H11Cl2N3O2/c1-22-10-5-2-4-9(8-10)20-15(21)18-14(19-20)13-11(16)6-3-7-12(13)17/h2-8H,1H3,(H,18,19,21)
InChIKeyBVNZCXOKNBEIRG-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.54
Rot. Bonds3

About 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 141387646) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID141387646
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2nc(-c3c(Cl)cccc3Cl)[nH]c2=O)c1
InChIInChI=1S/C15H11Cl2N3O2/c1-22-10-5-2-4-9(8-10)20-15(21)18-14(19-20)13-11(16)6-3-7-12(13)17/h2-8H,1H3,(H,18,19,21)
InChIKeyBVNZCXOKNBEIRG-UHFFFAOYSA-N
XLogP3.54
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 141387646) is 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1cccc(-n2nc(-c3c(Cl)cccc3Cl)[nH]c2=O)c1.
What is the InChIKey of 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is BVNZCXOKNBEIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-22-10-5-2-4-9(8-10)20-15(21)18-14(19-20)13-11(16)6-3-7-12(13)17/h2-8H,1H3,(H,18,19,21).
What are the key properties of 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 336.18 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141387646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).