(1-phenyltriazol-4-yl)methyl 4-methylbenzoate

C17H15N3O2 — CID 1478608

IUPAC(1-phenyltriazol-4-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-13-7-9-14(10-8-13)17(21)22-12-15-11-20(19-18-15)16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyQVYGBCYAHRIHLQ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.93
Rot. Bonds4

About (1-phenyltriazol-4-yl)methyl 4-methylbenzoate

(1-phenyltriazol-4-yl)methyl 4-methylbenzoate (PubChem CID 1478608) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (1-phenyltriazol-4-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(1-phenyltriazol-4-yl)methyl 4-methylbenzoate
PubChem CID1478608
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(1-phenyltriazol-4-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-13-7-9-14(10-8-13)17(21)22-12-15-11-20(19-18-15)16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyQVYGBCYAHRIHLQ-UHFFFAOYSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-phenyltriazol-4-yl)methyl 4-methylbenzoate 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-phenyltriazol-4-yl)methyl 4-methylbenzoate?
The IUPAC name of (1-phenyltriazol-4-yl)methyl 4-methylbenzoate (CID 1478608) is (1-phenyltriazol-4-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (1-phenyltriazol-4-yl)methyl 4-methylbenzoate?
The canonical SMILES for (1-phenyltriazol-4-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of (1-phenyltriazol-4-yl)methyl 4-methylbenzoate?
The InChIKey is QVYGBCYAHRIHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-13-7-9-14(10-8-13)17(21)22-12-15-11-20(19-18-15)16-5-3-2-4-6-16/h2-11H,12H2,1H3.
What are the key properties of (1-phenyltriazol-4-yl)methyl 4-methylbenzoate?
(1-phenyltriazol-4-yl)methyl 4-methylbenzoate has a molecular weight of 293.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltriazol-4-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 1478608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).