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

C7H12FN3 — CID 58384191

IUPAC4-(2-fluoroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1cc(CCF)nn1
InChIInChI=1S/C7H12FN3/c1-6(2)11-5-7(3-4-8)9-10-11/h5-6H,3-4H2,1-2H3
InChIKeyZNHXONSVUPQXTK-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.37
Rot. Bonds3

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

4-(2-fluoroethyl)-1-propan-2-yltriazole (PubChem CID 58384191) has the molecular formula C7H12FN3 and a molecular weight of 157.19 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1-propan-2-yltriazole
PubChem CID58384191
Molecular FormulaC7H12FN3
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name4-(2-fluoroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1cc(CCF)nn1
InChIInChI=1S/C7H12FN3/c1-6(2)11-5-7(3-4-8)9-10-11/h5-6H,3-4H2,1-2H3
InChIKeyZNHXONSVUPQXTK-UHFFFAOYSA-N
XLogP1.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-1-propan-2-yltriazole?
The IUPAC name of 4-(2-fluoroethyl)-1-propan-2-yltriazole (CID 58384191) is 4-(2-fluoroethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-(2-fluoroethyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-(2-fluoroethyl)-1-propan-2-yltriazole is CC(C)n1cc(CCF)nn1.
What is the InChIKey of 4-(2-fluoroethyl)-1-propan-2-yltriazole?
The InChIKey is ZNHXONSVUPQXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3/c1-6(2)11-5-7(3-4-8)9-10-11/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(2-fluoroethyl)-1-propan-2-yltriazole?
4-(2-fluoroethyl)-1-propan-2-yltriazole has a molecular weight of 157.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 58384191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).