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

C10H20FN3 — CID 69387785

IUPAC2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C10H20FN3/c1-5-6-7-14-9(11)13(8-12-14)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyPYYYLWCQBAIUQP-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.40
Rot. Bonds3

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

2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole (PubChem CID 69387785) has the molecular formula C10H20FN3 and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole
PubChem CID69387785
Molecular FormulaC10H20FN3
Molecular Weight201.29 g/mol
Exact Mass201.16
IUPAC Name2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C10H20FN3/c1-5-6-7-14-9(11)13(8-12-14)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyPYYYLWCQBAIUQP-UHFFFAOYSA-N
XLogP2.40
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.40
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 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole (CID 69387785) is 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole is CCCCN1N=CN(C(C)(C)C)C1F.
What is the InChIKey of 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole?
The InChIKey is PYYYLWCQBAIUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FN3/c1-5-6-7-14-9(11)13(8-12-14)10(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole?
2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole has a molecular weight of 201.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-tert-butyl-3-fluoro-3H-1,2,4-triazole is sourced from PubChem (CID 69387785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).