1-butyl-5-fluoro-4-propan-2-yltriazole

C9H16FN3 — CID 69382730

IUPAC1-butyl-5-fluoro-4-propan-2-yltriazole
SMILESCCCCn1nnc(C(C)C)c1F
InChIInChI=1S/C9H16FN3/c1-4-5-6-13-9(10)8(7(2)3)11-12-13/h7H,4-6H2,1-3H3
InChIKeyOIHFCYBDDQADJL-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.34
Rot. Bonds4

About 1-butyl-5-fluoro-4-propan-2-yltriazole

1-butyl-5-fluoro-4-propan-2-yltriazole (PubChem CID 69382730) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-butyl-5-fluoro-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-butyl-5-fluoro-4-propan-2-yltriazole
PubChem CID69382730
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1-butyl-5-fluoro-4-propan-2-yltriazole
SMILESCCCCn1nnc(C(C)C)c1F
InChIInChI=1S/C9H16FN3/c1-4-5-6-13-9(10)8(7(2)3)11-12-13/h7H,4-6H2,1-3H3
InChIKeyOIHFCYBDDQADJL-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-fluoro-4-propan-2-yltriazole?
The IUPAC name of 1-butyl-5-fluoro-4-propan-2-yltriazole (CID 69382730) is 1-butyl-5-fluoro-4-propan-2-yltriazole.
What is the SMILES notation for 1-butyl-5-fluoro-4-propan-2-yltriazole?
The canonical SMILES for 1-butyl-5-fluoro-4-propan-2-yltriazole is CCCCn1nnc(C(C)C)c1F.
What is the InChIKey of 1-butyl-5-fluoro-4-propan-2-yltriazole?
The InChIKey is OIHFCYBDDQADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-4-5-6-13-9(10)8(7(2)3)11-12-13/h7H,4-6H2,1-3H3.
What are the key properties of 1-butyl-5-fluoro-4-propan-2-yltriazole?
1-butyl-5-fluoro-4-propan-2-yltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-fluoro-4-propan-2-yltriazole is sourced from PubChem (CID 69382730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).