4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole

C9H18FN3 — CID 69384139

IUPAC4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C9H18FN3/c1-7(2)13-8(10)12(6-11-13)9(3,4)5/h6-8H,1-5H3
InChIKeyVYBAIILSPOWSBC-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.01
Rot. Bonds1

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

4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 69384139) has the molecular formula C9H18FN3 and a molecular weight of 187.26 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID69384139
Molecular FormulaC9H18FN3
Molecular Weight187.26 g/mol
Exact Mass187.15
IUPAC Name4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C9H18FN3/c1-7(2)13-8(10)12(6-11-13)9(3,4)5/h6-8H,1-5H3
InChIKeyVYBAIILSPOWSBC-UHFFFAOYSA-N
XLogP2.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 52.01
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-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole (CID 69384139) is 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole is CC(C)N1N=CN(C(C)(C)C)C1F.
What is the InChIKey of 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is VYBAIILSPOWSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN3/c1-7(2)13-8(10)12(6-11-13)9(3,4)5/h6-8H,1-5H3.
What are the key properties of 4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole?
4-tert-butyl-3-fluoro-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 187.26 g/mol, XLogP of 2.01, 1 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-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 69384139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).