5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole

C9H8IN3 — CID 58170519

IUPAC5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2ncn[nH]2)cc1I
InChIInChI=1S/C9H8IN3/c1-6-2-3-7(4-8(6)10)9-11-5-12-13-9/h2-5H,1H3,(H,11,12,13)
InChIKeyKHPRSZLXPXRNCW-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.38
Rot. Bonds1

About 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole

5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 58170519) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
PubChem CID58170519
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2ncn[nH]2)cc1I
InChIInChI=1S/C9H8IN3/c1-6-2-3-7(4-8(6)10)9-11-5-12-13-9/h2-5H,1H3,(H,11,12,13)
InChIKeyKHPRSZLXPXRNCW-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole (CID 58170519) is 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole is Cc1ccc(-c2ncn[nH]2)cc1I.
What is the InChIKey of 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is KHPRSZLXPXRNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3/c1-6-2-3-7(4-8(6)10)9-11-5-12-13-9/h2-5H,1H3,(H,11,12,13).
What are the key properties of 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole?
5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 285.09 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 58170519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).