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

C9H18FN3 — CID 69383199

IUPAC2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CCC)C1F
InChIInChI=1S/C9H18FN3/c1-3-5-7-13-9(10)12(6-4-2)8-11-13/h8-9H,3-7H2,1-2H3
InChIKeyXOPPPTZDRUKODR-UHFFFAOYSA-N
MW187.26 g/mol
LogP2.01
Rot. Bonds5

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

2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole (PubChem CID 69383199) has the molecular formula C9H18FN3 and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole
PubChem CID69383199
Molecular FormulaC9H18FN3
Molecular Weight187.26 g/mol
Exact Mass187.15
IUPAC Name2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CCC)C1F
InChIInChI=1S/C9H18FN3/c1-3-5-7-13-9(10)12(6-4-2)8-11-13/h8-9H,3-7H2,1-2H3
InChIKeyXOPPPTZDRUKODR-UHFFFAOYSA-N
XLogP2.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole (CID 69383199) is 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole is CCCCN1N=CN(CCC)C1F.
What is the InChIKey of 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole?
The InChIKey is XOPPPTZDRUKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN3/c1-3-5-7-13-9(10)12(6-4-2)8-11-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole?
2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole has a molecular weight of 187.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-fluoro-4-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).