2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol

C16H14ClN3O — CID 11335564

IUPAC2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1Cn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C16H14ClN3O/c17-14-6-7-16(21)13(9-14)10-20-11-15(18-19-20)8-12-4-2-1-3-5-12/h1-7,9,11,21H,8,10H2
InChIKeyHTTPBLCYNOZHSE-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.28
Rot. Bonds4

About 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol

2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol (PubChem CID 11335564) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol
PubChem CID11335564
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1Cn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C16H14ClN3O/c17-14-6-7-16(21)13(9-14)10-20-11-15(18-19-20)8-12-4-2-1-3-5-12/h1-7,9,11,21H,8,10H2
InChIKeyHTTPBLCYNOZHSE-UHFFFAOYSA-N
XLogP3.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol 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 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol?
The IUPAC name of 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol (CID 11335564) is 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1Cn1cc(Cc2ccccc2)nn1.
What is the InChIKey of 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol?
The InChIKey is HTTPBLCYNOZHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-14-6-7-16(21)13(9-14)10-20-11-15(18-19-20)8-12-4-2-1-3-5-12/h1-7,9,11,21H,8,10H2.
What are the key properties of 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol?
2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol has a molecular weight of 299.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyltriazol-1-yl)methyl]-4-chlorophenol is sourced from PubChem (CID 11335564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).