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

C9H16FN3 — CID 69384127

IUPAC5-butyl-4-fluoro-1-propan-2-yltriazole
SMILESCCCCc1c(F)nnn1C(C)C
InChIInChI=1S/C9H16FN3/c1-4-5-6-8-9(10)11-12-13(8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyNPKXYWWXQSAGMB-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.34
Rot. Bonds4

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

5-butyl-4-fluoro-1-propan-2-yltriazole (PubChem CID 69384127) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-butyl-4-fluoro-1-propan-2-yltriazole.

Molecular Properties

Compound Name5-butyl-4-fluoro-1-propan-2-yltriazole
PubChem CID69384127
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name5-butyl-4-fluoro-1-propan-2-yltriazole
SMILESCCCCc1c(F)nnn1C(C)C
InChIInChI=1S/C9H16FN3/c1-4-5-6-8-9(10)11-12-13(8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyNPKXYWWXQSAGMB-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 5-butyl-4-fluoro-1-propan-2-yltriazole?
The IUPAC name of 5-butyl-4-fluoro-1-propan-2-yltriazole (CID 69384127) is 5-butyl-4-fluoro-1-propan-2-yltriazole.
What is the SMILES notation for 5-butyl-4-fluoro-1-propan-2-yltriazole?
The canonical SMILES for 5-butyl-4-fluoro-1-propan-2-yltriazole is CCCCc1c(F)nnn1C(C)C.
What is the InChIKey of 5-butyl-4-fluoro-1-propan-2-yltriazole?
The InChIKey is NPKXYWWXQSAGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-4-5-6-8-9(10)11-12-13(8)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 5-butyl-4-fluoro-1-propan-2-yltriazole?
5-butyl-4-fluoro-1-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 5-butyl-4-fluoro-1-propan-2-yltriazole is sourced from PubChem (CID 69384127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).