4-butyl-5-fluoro-1-propyltriazole

C9H16FN3 — CID 69384572

IUPAC4-butyl-5-fluoro-1-propyltriazole
SMILESCCCCc1nnn(CCC)c1F
InChIInChI=1S/C9H16FN3/c1-3-5-6-8-9(10)13(7-4-2)12-11-8/h3-7H2,1-2H3
InChIKeyVBXQKXARWAMVIP-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.17
Rot. Bonds5

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

4-butyl-5-fluoro-1-propyltriazole (PubChem CID 69384572) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-butyl-5-fluoro-1-propyltriazole.

Molecular Properties

Compound Name4-butyl-5-fluoro-1-propyltriazole
PubChem CID69384572
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name4-butyl-5-fluoro-1-propyltriazole
SMILESCCCCc1nnn(CCC)c1F
InChIInChI=1S/C9H16FN3/c1-3-5-6-8-9(10)13(7-4-2)12-11-8/h3-7H2,1-2H3
InChIKeyVBXQKXARWAMVIP-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 4-butyl-5-fluoro-1-propyltriazole?
The IUPAC name of 4-butyl-5-fluoro-1-propyltriazole (CID 69384572) is 4-butyl-5-fluoro-1-propyltriazole.
What is the SMILES notation for 4-butyl-5-fluoro-1-propyltriazole?
The canonical SMILES for 4-butyl-5-fluoro-1-propyltriazole is CCCCc1nnn(CCC)c1F.
What is the InChIKey of 4-butyl-5-fluoro-1-propyltriazole?
The InChIKey is VBXQKXARWAMVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-3-5-6-8-9(10)13(7-4-2)12-11-8/h3-7H2,1-2H3.
What are the key properties of 4-butyl-5-fluoro-1-propyltriazole?
4-butyl-5-fluoro-1-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 4-butyl-5-fluoro-1-propyltriazole is sourced from PubChem (CID 69384572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).