ethyl 2-[4-(triazol-1-yl)phenyl]acetate

C12H13N3O2 — CID 14196994

IUPACethyl 2-[4-(triazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9-10-3-5-11(6-4-10)15-8-7-13-14-15/h3-8H,2,9H2,1H3
InChIKeyUGSQXFDDOGHFEM-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.37
Rot. Bonds4

About ethyl 2-[4-(triazol-1-yl)phenyl]acetate

ethyl 2-[4-(triazol-1-yl)phenyl]acetate (PubChem CID 14196994) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-[4-(triazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(triazol-1-yl)phenyl]acetate
PubChem CID14196994
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-[4-(triazol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9-10-3-5-11(6-4-10)15-8-7-13-14-15/h3-8H,2,9H2,1H3
InChIKeyUGSQXFDDOGHFEM-UHFFFAOYSA-N
XLogP1.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(triazol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(triazol-1-yl)phenyl]acetate (CID 14196994) is ethyl 2-[4-(triazol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(triazol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(triazol-1-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2ccnn2)cc1.
What is the InChIKey of ethyl 2-[4-(triazol-1-yl)phenyl]acetate?
The InChIKey is UGSQXFDDOGHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)9-10-3-5-11(6-4-10)15-8-7-13-14-15/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-(triazol-1-yl)phenyl]acetate?
ethyl 2-[4-(triazol-1-yl)phenyl]acetate has a molecular weight of 231.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(triazol-1-yl)phenyl]acetate is sourced from PubChem (CID 14196994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).