1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione

C17H11Cl2N3O2 — CID 56956619

IUPAC1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H11Cl2N3O2/c18-12-6-7-13(14(19)8-12)16(23)17(24)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyYDCAFKMHVYKAPO-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.70
Rot. Bonds5

About 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione

1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione (PubChem CID 56956619) has the molecular formula C17H11Cl2N3O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione
PubChem CID56956619
Molecular FormulaC17H11Cl2N3O2
Molecular Weight360.20 g/mol
Exact Mass359.02
IUPAC Name1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H11Cl2N3O2/c18-12-6-7-13(14(19)8-12)16(23)17(24)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyYDCAFKMHVYKAPO-UHFFFAOYSA-N
XLogP3.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione?
The IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione (CID 56956619) is 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione is O=C(C(=O)c1ccc(Cl)cc1Cl)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione?
The InChIKey is YDCAFKMHVYKAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O2/c18-12-6-7-13(14(19)8-12)16(23)17(24)15-10-22(21-20-15)9-11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione?
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione has a molecular weight of 360.20 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethane-1,2-dione is sourced from PubChem (CID 56956619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).