1-tert-butyl-3,5-diiodo-1,2,4-triazole

C6H9I2N3 — CID 146379254

IUPAC1-tert-butyl-3,5-diiodo-1,2,4-triazole
SMILESCC(C)(C)n1nc(I)nc1I
InChIInChI=1S/C6H9I2N3/c1-6(2,3)11-5(8)9-4(7)10-11/h1-3H3
InChIKeyURNVUBQGTMYMDC-UHFFFAOYSA-N
MW376.97 g/mol
LogP2.24
Rot. Bonds

About 1-tert-butyl-3,5-diiodo-1,2,4-triazole

1-tert-butyl-3,5-diiodo-1,2,4-triazole (PubChem CID 146379254) has the molecular formula C6H9I2N3 and a molecular weight of 376.97 g/mol. Its IUPAC name is 1-tert-butyl-3,5-diiodo-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-3,5-diiodo-1,2,4-triazole
PubChem CID146379254
Molecular FormulaC6H9I2N3
Molecular Weight376.97 g/mol
Exact Mass376.89
IUPAC Name1-tert-butyl-3,5-diiodo-1,2,4-triazole
SMILESCC(C)(C)n1nc(I)nc1I
InChIInChI=1S/C6H9I2N3/c1-6(2,3)11-5(8)9-4(7)10-11/h1-3H3
InChIKeyURNVUBQGTMYMDC-UHFFFAOYSA-N
XLogP2.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.97
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3,5-diiodo-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

Related Compounds

1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
CID 146379217
1-tert-butyl-5-iodotriazole
CID 164527742
3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
1-tert-butyl-3,5-dimethylpyrazole;methane
CID 159275422
1-tert-butyl-5-iodopyrazole
CID 83382816
1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole
CID 146378827
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
1-tert-butyl-3-methoxy-5-methyl-1,2,4-triazole
CID 146378040

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-diiodo-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-3,5-diiodo-1,2,4-triazole (CID 146379254) is 1-tert-butyl-3,5-diiodo-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-3,5-diiodo-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-3,5-diiodo-1,2,4-triazole is CC(C)(C)n1nc(I)nc1I.
What is the InChIKey of 1-tert-butyl-3,5-diiodo-1,2,4-triazole?
The InChIKey is URNVUBQGTMYMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9I2N3/c1-6(2,3)11-5(8)9-4(7)10-11/h1-3H3.
What are the key properties of 1-tert-butyl-3,5-diiodo-1,2,4-triazole?
1-tert-butyl-3,5-diiodo-1,2,4-triazole has a molecular weight of 376.97 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-diiodo-1,2,4-triazole is sourced from PubChem (CID 146379254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).