5-iodo-1H-1,2,4-triazole

C2H2IN3 — CID 2772094

IUPAC5-iodo-1H-1,2,4-triazole
SMILESIc1ncn[nH]1
InChIInChI=1S/C2H2IN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKeyKSCNOSBFEDSBOM-UHFFFAOYSA-N
MW194.96 g/mol
LogP0.41
Rot. Bonds

About 5-iodo-1H-1,2,4-triazole

5-iodo-1H-1,2,4-triazole (PubChem CID 2772094) has the molecular formula C2H2IN3 and a molecular weight of 194.96 g/mol. Its IUPAC name is 5-iodo-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-iodo-1H-1,2,4-triazole
PubChem CID2772094
Molecular FormulaC2H2IN3
Molecular Weight194.96 g/mol
Exact Mass194.93
IUPAC Name5-iodo-1H-1,2,4-triazole
SMILESIc1ncn[nH]1
InChIInChI=1S/C2H2IN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKeyKSCNOSBFEDSBOM-UHFFFAOYSA-N
XLogP0.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.96
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-iodo-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1H-1,2,4-triazole?
The IUPAC name of 5-iodo-1H-1,2,4-triazole (CID 2772094) is 5-iodo-1H-1,2,4-triazole.
What is the SMILES notation for 5-iodo-1H-1,2,4-triazole?
The canonical SMILES for 5-iodo-1H-1,2,4-triazole is Ic1ncn[nH]1.
What is the InChIKey of 5-iodo-1H-1,2,4-triazole?
The InChIKey is KSCNOSBFEDSBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2IN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6).
What are the key properties of 5-iodo-1H-1,2,4-triazole?
5-iodo-1H-1,2,4-triazole has a molecular weight of 194.96 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1H-1,2,4-triazole is sourced from PubChem (CID 2772094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).