6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C6H4IN3S — CID 67444271

IUPAC6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1[nH]nc2ccc(I)cn12
InChIInChI=1S/C6H4IN3S/c7-4-1-2-5-8-9-6(11)10(5)3-4/h1-3H,(H,9,11)
InChIKeyMDRHRCGHFZOVDC-UHFFFAOYSA-N
MW277.09 g/mol
LogP2.00
Rot. Bonds

About 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 67444271) has the molecular formula C6H4IN3S and a molecular weight of 277.09 g/mol. Its IUPAC name is 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID67444271
Molecular FormulaC6H4IN3S
Molecular Weight277.09 g/mol
Exact Mass276.92
IUPAC Name6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1[nH]nc2ccc(I)cn12
InChIInChI=1S/C6H4IN3S/c7-4-1-2-5-8-9-6(11)10(5)3-4/h1-3H,(H,9,11)
InChIKeyMDRHRCGHFZOVDC-UHFFFAOYSA-N
XLogP2.00
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione 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 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 67444271) is 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is S=c1[nH]nc2ccc(I)cn12.
What is the InChIKey of 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is MDRHRCGHFZOVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3S/c7-4-1-2-5-8-9-6(11)10(5)3-4/h1-3H,(H,9,11).
What are the key properties of 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 277.09 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 67444271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).