[1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate

C16H11Cl2N3O2 — CID 1475820

IUPAC[1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1
InChIInChI=1S/C16H11Cl2N3O2/c17-14-7-6-13(8-15(14)18)21-9-12(19-20-21)10-23-16(22)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyKSMCYJKXLRJDGF-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.93
Rot. Bonds4

About [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate

[1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate (PubChem CID 1475820) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate
PubChem CID1475820
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate
SMILESO=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1
InChIInChI=1S/C16H11Cl2N3O2/c17-14-7-6-13(8-15(14)18)21-9-12(19-20-21)10-23-16(22)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyKSMCYJKXLRJDGF-UHFFFAOYSA-N
XLogP3.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate 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 [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate?
The IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate (CID 1475820) is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate is O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1ccccc1.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate?
The InChIKey is KSMCYJKXLRJDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c17-14-7-6-13(8-15(14)18)21-9-12(19-20-21)10-23-16(22)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate?
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate has a molecular weight of 348.19 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl benzoate is sourced from PubChem (CID 1475820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).