(2-phenyltriazol-4-yl)methyl acetate

C11H11N3O2 — CID 697583

IUPAC(2-phenyltriazol-4-yl)methyl acetate
SMILESCC(=O)OCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H11N3O2/c1-9(15)16-8-10-7-12-14(13-10)11-5-3-2-4-6-11/h2-7H,8H2,1H3
InChIKeyCCSAEYBTLXWERL-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.33
Rot. Bonds3

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

(2-phenyltriazol-4-yl)methyl acetate (PubChem CID 697583) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (2-phenyltriazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-phenyltriazol-4-yl)methyl acetate
PubChem CID697583
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(2-phenyltriazol-4-yl)methyl acetate
SMILESCC(=O)OCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H11N3O2/c1-9(15)16-8-10-7-12-14(13-10)11-5-3-2-4-6-11/h2-7H,8H2,1H3
InChIKeyCCSAEYBTLXWERL-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-phenyltriazol-4-yl)methyl acetate?
The IUPAC name of (2-phenyltriazol-4-yl)methyl acetate (CID 697583) is (2-phenyltriazol-4-yl)methyl acetate.
What is the SMILES notation for (2-phenyltriazol-4-yl)methyl acetate?
The canonical SMILES for (2-phenyltriazol-4-yl)methyl acetate is CC(=O)OCc1cnn(-c2ccccc2)n1.
What is the InChIKey of (2-phenyltriazol-4-yl)methyl acetate?
The InChIKey is CCSAEYBTLXWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9(15)16-8-10-7-12-14(13-10)11-5-3-2-4-6-11/h2-7H,8H2,1H3.
What are the key properties of (2-phenyltriazol-4-yl)methyl acetate?
(2-phenyltriazol-4-yl)methyl acetate has a molecular weight of 217.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyltriazol-4-yl)methyl acetate is sourced from PubChem (CID 697583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).