1-benzyl-5-iodotriazole

C9H8IN3 — CID 135025864

IUPAC1-benzyl-5-iodotriazole
SMILESIc1cnnn1Cc1ccccc1
InChIInChI=1S/C9H8IN3/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyIUOLRNDJWBOJBQ-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.93
Rot. Bonds2

About 1-benzyl-5-iodotriazole

1-benzyl-5-iodotriazole (PubChem CID 135025864) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 1-benzyl-5-iodotriazole.

Molecular Properties

Compound Name1-benzyl-5-iodotriazole
PubChem CID135025864
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name1-benzyl-5-iodotriazole
SMILESIc1cnnn1Cc1ccccc1
InChIInChI=1S/C9H8IN3/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyIUOLRNDJWBOJBQ-UHFFFAOYSA-N
XLogP1.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-iodotriazole?
The IUPAC name of 1-benzyl-5-iodotriazole (CID 135025864) is 1-benzyl-5-iodotriazole.
What is the SMILES notation for 1-benzyl-5-iodotriazole?
The canonical SMILES for 1-benzyl-5-iodotriazole is Ic1cnnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-iodotriazole?
The InChIKey is IUOLRNDJWBOJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 1-benzyl-5-iodotriazole?
1-benzyl-5-iodotriazole has a molecular weight of 285.09 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-iodotriazole is sourced from PubChem (CID 135025864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).