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

C9H8IN3 — CID 166607417

IUPAC1-(2-iodophenyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccccc2I)n1
InChIInChI=1S/C9H8IN3/c1-7-11-6-13(12-7)9-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyHOVVUNFNTNLKHJ-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.18
Rot. Bonds1

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

1-(2-iodophenyl)-3-methyl-1,2,4-triazole (PubChem CID 166607417) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 1-(2-iodophenyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-iodophenyl)-3-methyl-1,2,4-triazole
PubChem CID166607417
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name1-(2-iodophenyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(-c2ccccc2I)n1
InChIInChI=1S/C9H8IN3/c1-7-11-6-13(12-7)9-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyHOVVUNFNTNLKHJ-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-(2-iodophenyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(2-iodophenyl)-3-methyl-1,2,4-triazole (CID 166607417) is 1-(2-iodophenyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-iodophenyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(2-iodophenyl)-3-methyl-1,2,4-triazole is Cc1ncn(-c2ccccc2I)n1.
What is the InChIKey of 1-(2-iodophenyl)-3-methyl-1,2,4-triazole?
The InChIKey is HOVVUNFNTNLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3/c1-7-11-6-13(12-7)9-5-3-2-4-8(9)10/h2-6H,1H3.
What are the key properties of 1-(2-iodophenyl)-3-methyl-1,2,4-triazole?
1-(2-iodophenyl)-3-methyl-1,2,4-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-(2-iodophenyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 166607417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).