4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole

C7H14FN3 — CID 69383164

IUPAC4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole
SMILESCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C7H14FN3/c1-7(2,3)11-5-9-10(4)6(11)8/h5-6H,1-4H3
InChIKeyWYUAFGGOJLWRST-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.23
Rot. Bonds

About 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole

4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole (PubChem CID 69383164) has the molecular formula C7H14FN3 and a molecular weight of 159.21 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole
PubChem CID69383164
Molecular FormulaC7H14FN3
Molecular Weight159.21 g/mol
Exact Mass159.12
IUPAC Name4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole
SMILESCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C7H14FN3/c1-7(2,3)11-5-9-10(4)6(11)8/h5-6H,1-4H3
InChIKeyWYUAFGGOJLWRST-UHFFFAOYSA-N
XLogP1.23
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
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-3-fluoro-2-methyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole (CID 69383164) is 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole is CN1N=CN(C(C)(C)C)C1F.
What is the InChIKey of 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole?
The InChIKey is WYUAFGGOJLWRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FN3/c1-7(2,3)11-5-9-10(4)6(11)8/h5-6H,1-4H3.
What are the key properties of 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole?
4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole has a molecular weight of 159.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-fluoro-2-methyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).