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

C20H23N3O2 — CID 162408197

IUPAC1-benzyl-5-(diethoxymethyl)-4-phenyltriazole
SMILESCCOC(OCC)c1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-3-24-20(25-4-2)19-18(17-13-9-6-10-14-17)21-22-23(19)15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3
InChIKeyAJXWMJJTJZQCQQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.07
Rot. Bonds8

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

1-benzyl-5-(diethoxymethyl)-4-phenyltriazole (PubChem CID 162408197) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-benzyl-5-(diethoxymethyl)-4-phenyltriazole
PubChem CID162408197
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-benzyl-5-(diethoxymethyl)-4-phenyltriazole
SMILESCCOC(OCC)c1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-3-24-20(25-4-2)19-18(17-13-9-6-10-14-17)21-22-23(19)15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3
InChIKeyAJXWMJJTJZQCQQ-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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Related Compounds

1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole
CID 16745958
4-Phenyl-1-(3-phenylmethoxypropyl)triazole
CID 24789348
[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
CID 162422442
1-[2-[[5-(2-fluorophenyl)-3-methyltriazol-4-yl]methoxy]oxan-4-yl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine
CID 151342550
4-(4-fluorophenyl)-1-methyl-5-[(2-methyl-2H-pyrrol-5-yl)oxymethyl]triazole
CID 151407964
[1-Benzyl-5-(4-methylphenyl)-1h-1,2,3-triazol-4-yl]methanol
CID 82203048
1-Benzyl-4-(diethoxymethyl)-5-iodotriazole
CID 102201941
1-Benzyl-4-(2,2-diethoxyethyl)-5-ethenyltriazole
CID 102201943
[1-Benzyl-4-(4-methylphenyl)-1h-1,2,3-triazol-5-yl]methyl-cyclohexanecarboxylate
CID 129696700
[1-Benzyl-4-(4-methylphenyl)-1h-1,2,3-triazol-5-yl]methanol
CID 129696701
1-Benzyl-4,5-bis(methoxymethyl)triazole
CID 132513416
Carbon monoxide;[ethoxy-[1-(naphthalen-1-ylmethyl)-5-phenyltriazol-4-yl]methylidene]tungsten
CID 135002862

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole?
The IUPAC name of 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole (CID 162408197) is 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole.
What is the SMILES notation for 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole?
The canonical SMILES for 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole is CCOC(OCC)c1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole?
The InChIKey is AJXWMJJTJZQCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-24-20(25-4-2)19-18(17-13-9-6-10-14-17)21-22-23(19)15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3.
What are the key properties of 1-benzyl-5-(diethoxymethyl)-4-phenyltriazole?
1-benzyl-5-(diethoxymethyl)-4-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-5-(diethoxymethyl)-4-phenyltriazole is sourced from PubChem (CID 162408197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).