4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole

C6H12FN3 — CID 69386974

IUPAC4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole
SMILESCC(C)(C)N1C=NNC1F
InChIInChI=1S/C6H12FN3/c1-6(2,3)10-4-8-9-5(10)7/h4-5,9H,1-3H3
InChIKeyCBBLKBAEASBFNN-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.89
Rot. Bonds

About 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole

4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole (PubChem CID 69386974) has the molecular formula C6H12FN3 and a molecular weight of 145.18 g/mol. Its IUPAC name is 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole
PubChem CID69386974
Molecular FormulaC6H12FN3
Molecular Weight145.18 g/mol
Exact Mass145.10
IUPAC Name4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole
SMILESCC(C)(C)N1C=NNC1F
InChIInChI=1S/C6H12FN3/c1-6(2,3)10-4-8-9-5(10)7/h4-5,9H,1-3H3
InChIKeyCBBLKBAEASBFNN-UHFFFAOYSA-N
XLogP0.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole (CID 69386974) is 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole is CC(C)(C)N1C=NNC1F.
What is the InChIKey of 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole?
The InChIKey is CBBLKBAEASBFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FN3/c1-6(2,3)10-4-8-9-5(10)7/h4-5,9H,1-3H3.
What are the key properties of 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole?
4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole has a molecular weight of 145.18 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-fluoro-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 69386974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).