1-benzyl-4-(diethoxymethyl)-5-phenyltriazole

C20H23N3O2 — CID 162408196

IUPAC1-benzyl-4-(diethoxymethyl)-5-phenyltriazole
SMILESCCOC(OCC)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-3-24-20(25-4-2)18-19(17-13-9-6-10-14-17)23(22-21-18)15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3
InChIKeyULFWXAKMBFAUBJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.07
Rot. Bonds8

About 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole

1-benzyl-4-(diethoxymethyl)-5-phenyltriazole (PubChem CID 162408196) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole.

Molecular Properties

Compound Name1-benzyl-4-(diethoxymethyl)-5-phenyltriazole
PubChem CID162408196
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-benzyl-4-(diethoxymethyl)-5-phenyltriazole
SMILESCCOC(OCC)c1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-3-24-20(25-4-2)18-19(17-13-9-6-10-14-17)23(22-21-18)15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3
InChIKeyULFWXAKMBFAUBJ-UHFFFAOYSA-N
XLogP4.07
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.07
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-(diethoxymethyl)-5-phenyltriazole?
The IUPAC name of 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole (CID 162408196) is 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole.
What is the SMILES notation for 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole?
The canonical SMILES for 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole is CCOC(OCC)c1nnn(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole?
The InChIKey is ULFWXAKMBFAUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-24-20(25-4-2)18-19(17-13-9-6-10-14-17)23(22-21-18)15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3.
What are the key properties of 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole?
1-benzyl-4-(diethoxymethyl)-5-phenyltriazole has a molecular weight of 337.42 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(diethoxymethyl)-5-phenyltriazole is sourced from PubChem (CID 162408196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).