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

C21H27N3O2 — CID 90704680

IUPACethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC.CC.CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H15N3O2.2C2H6/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;2*1-2/h3-12H,2H2,1H3;2*1-2H3
InChIKeyVUSYNNFDRWUDIU-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.16
Rot. Bonds4

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

ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 90704680) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID90704680
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCC.CC.CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H15N3O2.2C2H6/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;2*1-2/h3-12H,2H2,1H3;2*1-2H3
InChIKeyVUSYNNFDRWUDIU-UHFFFAOYSA-N
XLogP5.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 90704680) is ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is CC.CC.CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is VUSYNNFDRWUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.2C2H6/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;2*1-2/h3-12H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 90704680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).