ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate

C18H17N3O2 — CID 21434698

IUPACethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-17(22)13-16-19-18(14-9-5-3-6-10-14)20-21(16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyUQMRAIXHBCHYRA-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate

ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate (PubChem CID 21434698) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate
PubChem CID21434698
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-17(22)13-16-19-18(14-9-5-3-6-10-14)20-21(16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyUQMRAIXHBCHYRA-UHFFFAOYSA-N
XLogP3.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate (CID 21434698) is ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)Cc1nc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is UQMRAIXHBCHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-23-17(22)13-16-19-18(14-9-5-3-6-10-14)20-21(16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 307.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-diphenyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 21434698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).