(1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate

C21H23N3O2 — CID 139261205

IUPAC(1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)18-11-9-17(10-12-18)20(25)26-15-19-14-24(23-22-19)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3
InChIKeyGQWGOPWXAIXIPV-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.98
Rot. Bonds5

About (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate

(1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate (PubChem CID 139261205) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate
PubChem CID139261205
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)18-11-9-17(10-12-18)20(25)26-15-19-14-24(23-22-19)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3
InChIKeyGQWGOPWXAIXIPV-UHFFFAOYSA-N
XLogP3.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate 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-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate (CID 139261205) is (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate?
The InChIKey is GQWGOPWXAIXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2,3)18-11-9-17(10-12-18)20(25)26-15-19-14-24(23-22-19)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3.
What are the key properties of (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate?
(1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate has a molecular weight of 349.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 139261205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).