1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole

C6H9FIN3 — CID 146379217

IUPAC1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
SMILESCC(C)(C)n1nc(I)nc1F
InChIInChI=1S/C6H9FIN3/c1-6(2,3)11-4(7)9-5(8)10-11/h1-3H3
InChIKeyWHBDJHOGTULELI-UHFFFAOYSA-N
MW269.06 g/mol
LogP1.78
Rot. Bonds

About 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole

1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole (PubChem CID 146379217) has the molecular formula C6H9FIN3 and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
PubChem CID146379217
Molecular FormulaC6H9FIN3
Molecular Weight269.06 g/mol
Exact Mass268.98
IUPAC Name1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole
SMILESCC(C)(C)n1nc(I)nc1F
InChIInChI=1S/C6H9FIN3/c1-6(2,3)11-4(7)9-5(8)10-11/h1-3H3
InChIKeyWHBDJHOGTULELI-UHFFFAOYSA-N
XLogP1.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3,5-diiodo-1,2,4-triazole
CID 146379254
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
1-tert-butyl-5-iodotriazole
CID 164527742
1-tert-butyl-5-iodopyrazole
CID 83382816
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
CID 146379013
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
4-tert-butyl-3,5-difluoro-1,2,4-triazole
CID 146379599

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole (CID 146379217) is 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole is CC(C)(C)n1nc(I)nc1F.
What is the InChIKey of 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole?
The InChIKey is WHBDJHOGTULELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FIN3/c1-6(2,3)11-4(7)9-5(8)10-11/h1-3H3.
What are the key properties of 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole?
1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole has a molecular weight of 269.06 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-fluoro-3-iodo-1,2,4-triazole is sourced from PubChem (CID 146379217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).