1-(3-iodo-2-methylphenyl)triazole

C9H8IN3 — CID 155330086

IUPAC1-(3-iodo-2-methylphenyl)triazole
SMILESCc1c(I)cccc1-n1ccnn1
InChIInChI=1S/C9H8IN3/c1-7-8(10)3-2-4-9(7)13-6-5-11-12-13/h2-6H,1H3
InChIKeyXUDARJHSVJWNCI-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.18
Rot. Bonds1

About 1-(3-iodo-2-methylphenyl)triazole

1-(3-iodo-2-methylphenyl)triazole (PubChem CID 155330086) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 1-(3-iodo-2-methylphenyl)triazole.

Molecular Properties

Compound Name1-(3-iodo-2-methylphenyl)triazole
PubChem CID155330086
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name1-(3-iodo-2-methylphenyl)triazole
SMILESCc1c(I)cccc1-n1ccnn1
InChIInChI=1S/C9H8IN3/c1-7-8(10)3-2-4-9(7)13-6-5-11-12-13/h2-6H,1H3
InChIKeyXUDARJHSVJWNCI-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.18
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-(3-iodo-2-methylphenyl)triazole?
The IUPAC name of 1-(3-iodo-2-methylphenyl)triazole (CID 155330086) is 1-(3-iodo-2-methylphenyl)triazole.
What is the SMILES notation for 1-(3-iodo-2-methylphenyl)triazole?
The canonical SMILES for 1-(3-iodo-2-methylphenyl)triazole is Cc1c(I)cccc1-n1ccnn1.
What is the InChIKey of 1-(3-iodo-2-methylphenyl)triazole?
The InChIKey is XUDARJHSVJWNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3/c1-7-8(10)3-2-4-9(7)13-6-5-11-12-13/h2-6H,1H3.
What are the key properties of 1-(3-iodo-2-methylphenyl)triazole?
1-(3-iodo-2-methylphenyl)triazole has a molecular weight of 285.09 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-2-methylphenyl)triazole is sourced from PubChem (CID 155330086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).