5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole

C16H21N3O2 — CID 164635482

IUPAC5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole
SMILESCCOCCc1nc([C@H]2CCO[C@@H]2c2ccccc2)n[nH]1
InChIInChI=1S/C16H21N3O2/c1-2-20-10-9-14-17-16(19-18-14)13-8-11-21-15(13)12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3,(H,17,18,19)/t13-,15+/m0/s1
InChIKeyQJFXYCRMLNGGBM-DZGCQCFKSA-N
MW287.36 g/mol
LogP2.63
Rot. Bonds6

About 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole

5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole (PubChem CID 164635482) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole
PubChem CID164635482
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole
SMILESCCOCCc1nc([C@H]2CCO[C@@H]2c2ccccc2)n[nH]1
InChIInChI=1S/C16H21N3O2/c1-2-20-10-9-14-17-16(19-18-14)13-8-11-21-15(13)12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3,(H,17,18,19)/t13-,15+/m0/s1
InChIKeyQJFXYCRMLNGGBM-DZGCQCFKSA-N
XLogP2.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole (CID 164635482) is 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole is CCOCCc1nc([C@H]2CCO[C@@H]2c2ccccc2)n[nH]1.
What is the InChIKey of 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole?
The InChIKey is QJFXYCRMLNGGBM-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-20-10-9-14-17-16(19-18-14)13-8-11-21-15(13)12-6-4-3-5-7-12/h3-7,13,15H,2,8-11H2,1H3,(H,17,18,19)/t13-,15+/m0/s1.
What are the key properties of 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole?
5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 164635482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).