3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine

C8H8IN5 — CID 130161049

IUPAC3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2I)n[nH]1
InChIInChI=1S/C8H8IN5/c9-5-3-1-2-4-6(5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKeyBKGYWNNTPPIIOJ-UHFFFAOYSA-N
MW301.09 g/mol
LogP1.74
Rot. Bonds2

About 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 130161049) has the molecular formula C8H8IN5 and a molecular weight of 301.09 g/mol. Its IUPAC name is 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID130161049
Molecular FormulaC8H8IN5
Molecular Weight301.09 g/mol
Exact Mass300.98
IUPAC Name3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2I)n[nH]1
InChIInChI=1S/C8H8IN5/c9-5-3-1-2-4-6(5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKeyBKGYWNNTPPIIOJ-UHFFFAOYSA-N
XLogP1.74
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine
CID 90303833
3-N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 100786207
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715731
3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714709
3-N-(3,6-dimethyl-2-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
CID 70093872
6-chloro-2-N-(2-iodophenyl)pyridine-2,3-diamine
CID 115473632
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
CID 72714702
3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129131941
3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129015982
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-iodophenyl)pyrimidin-2-amine
CID 10001471
3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66276469

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 130161049) is 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccccc2I)n[nH]1.
What is the InChIKey of 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is BKGYWNNTPPIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN5/c9-5-3-1-2-4-6(5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14).
What are the key properties of 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 301.09 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 130161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).