methyl 2-(4-phenyltriazol-1-yl)acetate

C11H11N3O2 — CID 53318640

IUPACmethyl 2-(4-phenyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)8-14-7-10(12-13-14)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyKVWONPKQBUFURD-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.12
Rot. Bonds3

About methyl 2-(4-phenyltriazol-1-yl)acetate

methyl 2-(4-phenyltriazol-1-yl)acetate (PubChem CID 53318640) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 2-(4-phenyltriazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-phenyltriazol-1-yl)acetate
PubChem CID53318640
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 2-(4-phenyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3O2/c1-16-11(15)8-14-7-10(12-13-14)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyKVWONPKQBUFURD-UHFFFAOYSA-N
XLogP1.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenyltriazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-phenyltriazol-1-yl)acetate (CID 53318640) is methyl 2-(4-phenyltriazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-phenyltriazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-phenyltriazol-1-yl)acetate is COC(=O)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of methyl 2-(4-phenyltriazol-1-yl)acetate?
The InChIKey is KVWONPKQBUFURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)8-14-7-10(12-13-14)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(4-phenyltriazol-1-yl)acetate?
methyl 2-(4-phenyltriazol-1-yl)acetate has a molecular weight of 217.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenyltriazol-1-yl)acetate is sourced from PubChem (CID 53318640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).