4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole

C15H17F3N4O3S — CID 91629979

IUPAC4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole
SMILESO=S(=O)(CCC(F)(F)F)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C15H17F3N4O3S/c16-15(17,18)6-7-26(23,24)21-9-13(10-21)22-8-12(19-20-22)11-25-14-4-2-1-3-5-14/h1-5,8,13H,6-7,9-11H2
InChIKeyVEXQGRMWBWTNQJ-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.00
Rot. Bonds7

About 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole

4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole (PubChem CID 91629979) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole.

Molecular Properties

Compound Name4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole
PubChem CID91629979
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Name4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole
SMILESO=S(=O)(CCC(F)(F)F)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C15H17F3N4O3S/c16-15(17,18)6-7-26(23,24)21-9-13(10-21)22-8-12(19-20-22)11-25-14-4-2-1-3-5-14/h1-5,8,13H,6-7,9-11H2
InChIKeyVEXQGRMWBWTNQJ-UHFFFAOYSA-N
XLogP2.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole?
The IUPAC name of 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole (CID 91629979) is 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole.
What is the SMILES notation for 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole?
The canonical SMILES for 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole is O=S(=O)(CCC(F)(F)F)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole?
The InChIKey is VEXQGRMWBWTNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c16-15(17,18)6-7-26(23,24)21-9-13(10-21)22-8-12(19-20-22)11-25-14-4-2-1-3-5-14/h1-5,8,13H,6-7,9-11H2.
What are the key properties of 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole?
4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole has a molecular weight of 390.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-1-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]triazole is sourced from PubChem (CID 91629979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).