5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole

C15H19FN4 — CID 79460484

IUPAC5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(c2cccc(F)c2)CNC1
InChIInChI=1S/C15H19FN4/c1-11(2)20-14(18-10-19-20)7-15(8-17-9-15)12-4-3-5-13(16)6-12/h3-6,10-11,17H,7-9H2,1-2H3
InChIKeyCELCQLQAYWTVNG-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.08
Rot. Bonds4

About 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 79460484) has the molecular formula C15H19FN4 and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID79460484
Molecular FormulaC15H19FN4
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(c2cccc(F)c2)CNC1
InChIInChI=1S/C15H19FN4/c1-11(2)20-14(18-10-19-20)7-15(8-17-9-15)12-4-3-5-13(16)6-12/h3-6,10-11,17H,7-9H2,1-2H3
InChIKeyCELCQLQAYWTVNG-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole (CID 79460484) is 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC1(c2cccc(F)c2)CNC1.
What is the InChIKey of 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is CELCQLQAYWTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4/c1-11(2)20-14(18-10-19-20)7-15(8-17-9-15)12-4-3-5-13(16)6-12/h3-6,10-11,17H,7-9H2,1-2H3.
What are the key properties of 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 274.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 79460484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).