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

C14H18IN3O2 — CID 102201941

IUPAC1-benzyl-4-(diethoxymethyl)-5-iodotriazole
SMILESCCOC(OCC)c1nnn(Cc2ccccc2)c1I
InChIInChI=1S/C14H18IN3O2/c1-3-19-14(20-4-2)12-13(15)18(17-16-12)10-11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3
InChIKeyXWLBJQIBKRNDME-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.00
Rot. Bonds7

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

1-benzyl-4-(diethoxymethyl)-5-iodotriazole (PubChem CID 102201941) has the molecular formula C14H18IN3O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-benzyl-4-(diethoxymethyl)-5-iodotriazole.

Molecular Properties

Compound Name1-benzyl-4-(diethoxymethyl)-5-iodotriazole
PubChem CID102201941
Molecular FormulaC14H18IN3O2
Molecular Weight387.22 g/mol
Exact Mass387.04
IUPAC Name1-benzyl-4-(diethoxymethyl)-5-iodotriazole
SMILESCCOC(OCC)c1nnn(Cc2ccccc2)c1I
InChIInChI=1S/C14H18IN3O2/c1-3-19-14(20-4-2)12-13(15)18(17-16-12)10-11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3
InChIKeyXWLBJQIBKRNDME-UHFFFAOYSA-N
XLogP3.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(diethoxymethyl)-5-iodotriazole?
The IUPAC name of 1-benzyl-4-(diethoxymethyl)-5-iodotriazole (CID 102201941) is 1-benzyl-4-(diethoxymethyl)-5-iodotriazole.
What is the SMILES notation for 1-benzyl-4-(diethoxymethyl)-5-iodotriazole?
The canonical SMILES for 1-benzyl-4-(diethoxymethyl)-5-iodotriazole is CCOC(OCC)c1nnn(Cc2ccccc2)c1I.
What is the InChIKey of 1-benzyl-4-(diethoxymethyl)-5-iodotriazole?
The InChIKey is XWLBJQIBKRNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O2/c1-3-19-14(20-4-2)12-13(15)18(17-16-12)10-11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3.
What are the key properties of 1-benzyl-4-(diethoxymethyl)-5-iodotriazole?
1-benzyl-4-(diethoxymethyl)-5-iodotriazole has a molecular weight of 387.22 g/mol, XLogP of 3.00, 7 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-iodotriazole is sourced from PubChem (CID 102201941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).