(2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate

C16H12ClN3O2 — CID 935646

IUPAC(2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate
SMILESO=C(OCc1ccccc1Cl)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H12ClN3O2/c17-15-4-2-1-3-13(15)9-22-16(21)12-5-7-14(8-6-12)20-10-18-19-11-20/h1-8,10-11H,9H2
InChIKeyVRGZLWZWXQOUNN-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.28
Rot. Bonds4

About (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate

(2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate (PubChem CID 935646) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate
PubChem CID935646
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name(2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate
SMILESO=C(OCc1ccccc1Cl)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H12ClN3O2/c17-15-4-2-1-3-13(15)9-22-16(21)12-5-7-14(8-6-12)20-10-18-19-11-20/h1-8,10-11H,9H2
InChIKeyVRGZLWZWXQOUNN-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)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 (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate (CID 935646) is (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate is O=C(OCc1ccccc1Cl)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is VRGZLWZWXQOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-15-4-2-1-3-13(15)9-22-16(21)12-5-7-14(8-6-12)20-10-18-19-11-20/h1-8,10-11H,9H2.
What are the key properties of (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate?
(2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 313.74 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 935646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).