1-butyl-4-fluoro-5-propyltriazole

C9H16FN3 — CID 69386161

IUPAC1-butyl-4-fluoro-5-propyltriazole
SMILESCCCCn1nnc(F)c1CCC
InChIInChI=1S/C9H16FN3/c1-3-5-7-13-8(6-4-2)9(10)11-12-13/h3-7H2,1-2H3
InChIKeyUHECATOOJZGLIA-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.17
Rot. Bonds5

About 1-butyl-4-fluoro-5-propyltriazole

1-butyl-4-fluoro-5-propyltriazole (PubChem CID 69386161) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-butyl-4-fluoro-5-propyltriazole.

Molecular Properties

Compound Name1-butyl-4-fluoro-5-propyltriazole
PubChem CID69386161
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1-butyl-4-fluoro-5-propyltriazole
SMILESCCCCn1nnc(F)c1CCC
InChIInChI=1S/C9H16FN3/c1-3-5-7-13-8(6-4-2)9(10)11-12-13/h3-7H2,1-2H3
InChIKeyUHECATOOJZGLIA-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-fluoro-5-propyltriazole?
The IUPAC name of 1-butyl-4-fluoro-5-propyltriazole (CID 69386161) is 1-butyl-4-fluoro-5-propyltriazole.
What is the SMILES notation for 1-butyl-4-fluoro-5-propyltriazole?
The canonical SMILES for 1-butyl-4-fluoro-5-propyltriazole is CCCCn1nnc(F)c1CCC.
What is the InChIKey of 1-butyl-4-fluoro-5-propyltriazole?
The InChIKey is UHECATOOJZGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-3-5-7-13-8(6-4-2)9(10)11-12-13/h3-7H2,1-2H3.
What are the key properties of 1-butyl-4-fluoro-5-propyltriazole?
1-butyl-4-fluoro-5-propyltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-fluoro-5-propyltriazole is sourced from PubChem (CID 69386161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).