4-iodo-2-phenyltriazole

C8H6IN3 — CID 623162

IUPAC4-iodo-2-phenyltriazole
SMILESIc1cnn(-c2ccccc2)n1
InChIInChI=1S/C8H6IN3/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H
InChIKeyXVUXIODMXXNUMB-UHFFFAOYSA-N
MW271.06 g/mol
LogP1.87
Rot. Bonds1

About 4-iodo-2-phenyltriazole

4-iodo-2-phenyltriazole (PubChem CID 623162) has the molecular formula C8H6IN3 and a molecular weight of 271.06 g/mol. Its IUPAC name is 4-iodo-2-phenyltriazole.

Molecular Properties

Compound Name4-iodo-2-phenyltriazole
PubChem CID623162
Molecular FormulaC8H6IN3
Molecular Weight271.06 g/mol
Exact Mass270.96
IUPAC Name4-iodo-2-phenyltriazole
SMILESIc1cnn(-c2ccccc2)n1
InChIInChI=1S/C8H6IN3/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H
InChIKeyXVUXIODMXXNUMB-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.06
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methylidene]hydroxylamine
CID 135603818
2-phenyl-2H-1,2,3-triazole-4-carbonitrile
CID 3358673
4-(bromomethyl)-2-phenyl-2H-1,2,3-triazole
CID 708483
2-phenyl-2H-1,2,3-triazol-4-amine
CID 4421759
4-(2H-1,2,3-Triazol-2-yl)aniline
CID 15514363
4-iodo-1-phenyl-1H-1,2,3-triazole
CID 68429494
(2-phenyl-2H-1,2,3-triazol-4-yl)methanamine
CID 599268
2-(4-Nitrophenyl)-2h-1,2,3-triazole
CID 278158
1-(3-iodophenyl)-1H-1,2,3-triazole
CID 121552336
2-(3-Fluorophenyl)triazole
CID 123365637
1-Methyl-2-phenyltriazol-1-ium chloride
CID 70697227
2-[4-(Trifluoromethyl)phenyl]triazole
CID 135085720

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-phenyltriazole?
The IUPAC name of 4-iodo-2-phenyltriazole (CID 623162) is 4-iodo-2-phenyltriazole.
What is the SMILES notation for 4-iodo-2-phenyltriazole?
The canonical SMILES for 4-iodo-2-phenyltriazole is Ic1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-iodo-2-phenyltriazole?
The InChIKey is XVUXIODMXXNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4-iodo-2-phenyltriazole?
4-iodo-2-phenyltriazole has a molecular weight of 271.06 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-phenyltriazole is sourced from PubChem (CID 623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).