1-(4-fluorobutyl)-4-propan-2-yltriazole

C9H16FN3 — CID 58384189

IUPAC1-(4-fluorobutyl)-4-propan-2-yltriazole
SMILESCC(C)c1cn(CCCCF)nn1
InChIInChI=1S/C9H16FN3/c1-8(2)9-7-13(12-11-9)6-4-3-5-10/h7-8H,3-6H2,1-2H3
InChIKeyCYSZZNGKWFMBEF-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.15
Rot. Bonds5

About 1-(4-fluorobutyl)-4-propan-2-yltriazole

1-(4-fluorobutyl)-4-propan-2-yltriazole (PubChem CID 58384189) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-(4-fluorobutyl)-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-(4-fluorobutyl)-4-propan-2-yltriazole
PubChem CID58384189
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1-(4-fluorobutyl)-4-propan-2-yltriazole
SMILESCC(C)c1cn(CCCCF)nn1
InChIInChI=1S/C9H16FN3/c1-8(2)9-7-13(12-11-9)6-4-3-5-10/h7-8H,3-6H2,1-2H3
InChIKeyCYSZZNGKWFMBEF-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobutyl)-4-propan-2-yltriazole?
The IUPAC name of 1-(4-fluorobutyl)-4-propan-2-yltriazole (CID 58384189) is 1-(4-fluorobutyl)-4-propan-2-yltriazole.
What is the SMILES notation for 1-(4-fluorobutyl)-4-propan-2-yltriazole?
The canonical SMILES for 1-(4-fluorobutyl)-4-propan-2-yltriazole is CC(C)c1cn(CCCCF)nn1.
What is the InChIKey of 1-(4-fluorobutyl)-4-propan-2-yltriazole?
The InChIKey is CYSZZNGKWFMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-8(2)9-7-13(12-11-9)6-4-3-5-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4-fluorobutyl)-4-propan-2-yltriazole?
1-(4-fluorobutyl)-4-propan-2-yltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobutyl)-4-propan-2-yltriazole is sourced from PubChem (CID 58384189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).