4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole

C8H8IN3 — CID 141280112

IUPAC4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole
SMILESIc1ccccc1N1C=NNC1
InChIInChI=1S/C8H8IN3/c9-7-3-1-2-4-8(7)12-5-10-11-6-12/h1-5,11H,6H2
InChIKeyKDOSJKDMCQAPBU-UHFFFAOYSA-N
MW273.08 g/mol
LogP1.60
Rot. Bonds1

About 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole

4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 141280112) has the molecular formula C8H8IN3 and a molecular weight of 273.08 g/mol. Its IUPAC name is 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole
PubChem CID141280112
Molecular FormulaC8H8IN3
Molecular Weight273.08 g/mol
Exact Mass272.98
IUPAC Name4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole
SMILESIc1ccccc1N1C=NNC1
InChIInChI=1S/C8H8IN3/c9-7-3-1-2-4-8(7)12-5-10-11-6-12/h1-5,11H,6H2
InChIKeyKDOSJKDMCQAPBU-UHFFFAOYSA-N
XLogP1.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 261419
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
Guanidine, 1-methyl-1-phenyl-, hydrochloride
CID 9455
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
2-Methyl-4-phenyl-1,2,4-triazole-3-thione
CID 1487983
4-Phenyl-4H-1,2,4-triazole-3-thiol
CID 786454
2-Hydrazinyl-1-phenyl-4,5-dihydro-1H-imidazole
CID 16099665
Guanidine, N-methyl-N-phenyl-
CID 9456
4-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one
CID 10702483
(1-Phenyl-4,5-dihydroimidazol-2-yl)hydrazine;hydroiodide
CID 16099664
2-Phenyl-1,5-dihydro-1,2,4-triazole
CID 89160676
2,4-Diamino-5-phenyl-s-triazine
CID 129661072

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole (CID 141280112) is 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole is Ic1ccccc1N1C=NNC1.
What is the InChIKey of 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is KDOSJKDMCQAPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3/c9-7-3-1-2-4-8(7)12-5-10-11-6-12/h1-5,11H,6H2.
What are the key properties of 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole?
4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 273.08 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 141280112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).