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

C8H6IN3 — CID 17174936

IUPAC4-(4-iodophenyl)-1,2,4-triazole
SMILESIc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C8H6IN3/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H
InChIKeyRGXDSHJOEIOEBM-UHFFFAOYSA-N
MW271.06 g/mol
LogP1.87
Rot. Bonds1

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

4-(4-iodophenyl)-1,2,4-triazole (PubChem CID 17174936) has the molecular formula C8H6IN3 and a molecular weight of 271.06 g/mol. Its IUPAC name is 4-(4-iodophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-iodophenyl)-1,2,4-triazole
PubChem CID17174936
Molecular FormulaC8H6IN3
Molecular Weight271.06 g/mol
Exact Mass270.96
IUPAC Name4-(4-iodophenyl)-1,2,4-triazole
SMILESIc1ccc(-n2cnnc2)cc1
InChIInChI=1S/C8H6IN3/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H
InChIKeyRGXDSHJOEIOEBM-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

1-phenyl-1H-1,2,4-triazole
CID 83432
1-Phenyl-1H-tetrazole
CID 138477
4-Phenyl-4H-1,2,4-triazole
CID 85340
4-(1,2,4-Triazol-1-yl)aniline
CID 735826
4-(4H-1,2,4-Triazol-4-yl)aniline
CID 6492920
3-methyl-4-phenyl-4H-1,2,4-triazole
CID 12216908
4-phenyl-4H-1,2,4-triazol-3-amine
CID 12949094
2-(1H-1,2,4-triazol-1-yl)aniline
CID 10749486
1-phenyl-1H-3,4'-bi-1,2,4-triazol-5-amine
CID 802375
3-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 2817786
1-(4-fluorophenyl)-1H-1,2,3,4-tetrazole
CID 825628
5-Bromo-1-phenyl-1H-1,2,4-triazole
CID 12217067

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-1,2,4-triazole?
The IUPAC name of 4-(4-iodophenyl)-1,2,4-triazole (CID 17174936) is 4-(4-iodophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-iodophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-iodophenyl)-1,2,4-triazole is Ic1ccc(-n2cnnc2)cc1.
What is the InChIKey of 4-(4-iodophenyl)-1,2,4-triazole?
The InChIKey is RGXDSHJOEIOEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H.
What are the key properties of 4-(4-iodophenyl)-1,2,4-triazole?
4-(4-iodophenyl)-1,2,4-triazole 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-(4-iodophenyl)-1,2,4-triazole is sourced from PubChem (CID 17174936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).