ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C17H15N3O2 — CID 686406

IUPACethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)15-18-16(13-9-5-3-6-10-13)20(19-15)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyMTGWUPSAYQIYMH-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.11
Rot. Bonds4

About ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 686406) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID686406
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Nameethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H15N3O2/c1-2-22-17(21)15-18-16(13-9-5-3-6-10-13)20(19-15)14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyMTGWUPSAYQIYMH-UHFFFAOYSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 686406) is ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MTGWUPSAYQIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-2-22-17(21)15-18-16(13-9-5-3-6-10-13)20(19-15)14-11-7-4-8-12-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 686406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).