4-iodo-5-phenyl-2H-triazole

C8H6IN3 — CID 46834223

IUPAC4-iodo-5-phenyl-2H-triazole
SMILESIc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C8H6IN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyYLFKMTMZVHKSRO-UHFFFAOYSA-N
MW271.06 g/mol
LogP2.08
Rot. Bonds1

About 4-iodo-5-phenyl-2H-triazole

4-iodo-5-phenyl-2H-triazole (PubChem CID 46834223) has the molecular formula C8H6IN3 and a molecular weight of 271.06 g/mol. Its IUPAC name is 4-iodo-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-iodo-5-phenyl-2H-triazole
PubChem CID46834223
Molecular FormulaC8H6IN3
Molecular Weight271.06 g/mol
Exact Mass270.96
IUPAC Name4-iodo-5-phenyl-2H-triazole
SMILESIc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C8H6IN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyYLFKMTMZVHKSRO-UHFFFAOYSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.06
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1H-1,2,3-triazole
CID 137153
5-(4-iodophenyl)-1H-1,2,3-triazole
CID 9814061
4,5-Diphenyl-1,2,3-triazole
CID 613500
5-(3-iodophenyl)-1H-1,2,3-triazole
CID 11173284
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4-Bromo-5-phenyl-1H-1,2,3-triazole
CID 51345776
4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437844
4-chloro-5-phenyl-2H-triazole
CID 57403236
5-Phenyl-3H-[1,2,3]triazole-4-carbonitrile
CID 12175099
4-bromo-5-(p-tolyl)-1H-1,2,3-triazole
CID 18506325
4-(4-methylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437843
4-(4-fluorophenyl)-5-cyano-2H-1,2,3-triazole
CID 44437848

Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-phenyl-2H-triazole?
The IUPAC name of 4-iodo-5-phenyl-2H-triazole (CID 46834223) is 4-iodo-5-phenyl-2H-triazole.
What is the SMILES notation for 4-iodo-5-phenyl-2H-triazole?
The canonical SMILES for 4-iodo-5-phenyl-2H-triazole is Ic1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-iodo-5-phenyl-2H-triazole?
The InChIKey is YLFKMTMZVHKSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12).
What are the key properties of 4-iodo-5-phenyl-2H-triazole?
4-iodo-5-phenyl-2H-triazole has a molecular weight of 271.06 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-phenyl-2H-triazole is sourced from PubChem (CID 46834223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).