4-[(3-iodophenyl)methyl]-1,2,4-triazole

C9H8IN3 — CID 20823864

IUPAC4-[(3-iodophenyl)methyl]-1,2,4-triazole
SMILESIc1cccc(Cn2cnnc2)c1
InChIInChI=1S/C9H8IN3/c10-9-3-1-2-8(4-9)5-13-6-11-12-7-13/h1-4,6-7H,5H2
InChIKeyCZHZQNWNTJNCBN-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.93
Rot. Bonds2

About 4-[(3-iodophenyl)methyl]-1,2,4-triazole

4-[(3-iodophenyl)methyl]-1,2,4-triazole (PubChem CID 20823864) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 4-[(3-iodophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3-iodophenyl)methyl]-1,2,4-triazole
PubChem CID20823864
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name4-[(3-iodophenyl)methyl]-1,2,4-triazole
SMILESIc1cccc(Cn2cnnc2)c1
InChIInChI=1S/C9H8IN3/c10-9-3-1-2-8(4-9)5-13-6-11-12-7-13/h1-4,6-7H,5H2
InChIKeyCZHZQNWNTJNCBN-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 4-[(3-iodophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 4-[(3-iodophenyl)methyl]-1,2,4-triazole (CID 20823864) is 4-[(3-iodophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3-iodophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-[(3-iodophenyl)methyl]-1,2,4-triazole is Ic1cccc(Cn2cnnc2)c1.
What is the InChIKey of 4-[(3-iodophenyl)methyl]-1,2,4-triazole?
The InChIKey is CZHZQNWNTJNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3/c10-9-3-1-2-8(4-9)5-13-6-11-12-7-13/h1-4,6-7H,5H2.
What are the key properties of 4-[(3-iodophenyl)methyl]-1,2,4-triazole?
4-[(3-iodophenyl)methyl]-1,2,4-triazole 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 4-[(3-iodophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 20823864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).