5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole

C13H17N3O — CID 50975286

IUPAC5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole
SMILESCCOCCc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C13H17N3O/c1-2-17-9-8-12-14-13(16-15-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,15,16)
InChIKeyFPTROQYKSLARPP-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.97
Rot. Bonds6

About 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole

5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole (PubChem CID 50975286) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole
PubChem CID50975286
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole
SMILESCCOCCc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C13H17N3O/c1-2-17-9-8-12-14-13(16-15-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,15,16)
InChIKeyFPTROQYKSLARPP-UHFFFAOYSA-N
XLogP1.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole (CID 50975286) is 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole is CCOCCc1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole?
The InChIKey is FPTROQYKSLARPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-17-9-8-12-14-13(16-15-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,14,15,16).
What are the key properties of 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole?
5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole has a molecular weight of 231.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(2-ethoxyethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50975286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).