1-(2,2-diethoxyethyl)-4-phenyltriazole

C14H19N3O2 — CID 134693344

IUPAC1-(2,2-diethoxyethyl)-4-phenyltriazole
SMILESCCOC(Cn1cc(-c2ccccc2)nn1)OCC
InChIInChI=1S/C14H19N3O2/c1-3-18-14(19-4-2)11-17-10-13(15-16-17)12-8-6-5-7-9-12/h5-10,14H,3-4,11H2,1-2H3
InChIKeyOAJBXIKHSNKWCH-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.34
Rot. Bonds7

About 1-(2,2-diethoxyethyl)-4-phenyltriazole

1-(2,2-diethoxyethyl)-4-phenyltriazole (PubChem CID 134693344) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-4-phenyltriazole
PubChem CID134693344
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(2,2-diethoxyethyl)-4-phenyltriazole
SMILESCCOC(Cn1cc(-c2ccccc2)nn1)OCC
InChIInChI=1S/C14H19N3O2/c1-3-18-14(19-4-2)11-17-10-13(15-16-17)12-8-6-5-7-9-12/h5-10,14H,3-4,11H2,1-2H3
InChIKeyOAJBXIKHSNKWCH-UHFFFAOYSA-N
XLogP2.34
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.34
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-(2,2-diethoxyethyl)-4-phenyltriazole?
The IUPAC name of 1-(2,2-diethoxyethyl)-4-phenyltriazole (CID 134693344) is 1-(2,2-diethoxyethyl)-4-phenyltriazole.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-4-phenyltriazole?
The canonical SMILES for 1-(2,2-diethoxyethyl)-4-phenyltriazole is CCOC(Cn1cc(-c2ccccc2)nn1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-4-phenyltriazole?
The InChIKey is OAJBXIKHSNKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-18-14(19-4-2)11-17-10-13(15-16-17)12-8-6-5-7-9-12/h5-10,14H,3-4,11H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethyl)-4-phenyltriazole?
1-(2,2-diethoxyethyl)-4-phenyltriazole has a molecular weight of 261.32 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-4-phenyltriazole is sourced from PubChem (CID 134693344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).