1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole

C17H23N3O2 — CID 102201943

IUPAC1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole
SMILESC=Cc1c(CC(OCC)OCC)nnn1Cc1ccccc1
InChIInChI=1S/C17H23N3O2/c1-4-16-15(12-17(21-5-2)22-6-3)18-19-20(16)13-14-10-8-7-9-11-14/h4,7-11,17H,1,5-6,12-13H2,2-3H3
InChIKeyLKBXOUDHHSSUEU-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.91
Rot. Bonds9

About 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole

1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole (PubChem CID 102201943) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole.

Molecular Properties

Compound Name1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole
PubChem CID102201943
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole
SMILESC=Cc1c(CC(OCC)OCC)nnn1Cc1ccccc1
InChIInChI=1S/C17H23N3O2/c1-4-16-15(12-17(21-5-2)22-6-3)18-19-20(16)13-14-10-8-7-9-11-14/h4,7-11,17H,1,5-6,12-13H2,2-3H3
InChIKeyLKBXOUDHHSSUEU-UHFFFAOYSA-N
XLogP2.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole?
The IUPAC name of 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole (CID 102201943) is 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole.
What is the SMILES notation for 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole?
The canonical SMILES for 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole is C=Cc1c(CC(OCC)OCC)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole?
The InChIKey is LKBXOUDHHSSUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-16-15(12-17(21-5-2)22-6-3)18-19-20(16)13-14-10-8-7-9-11-14/h4,7-11,17H,1,5-6,12-13H2,2-3H3.
What are the key properties of 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole?
1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole has a molecular weight of 301.39 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole is sourced from PubChem (CID 102201943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).