1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole

C16H22N4O3S — CID 87052281

IUPAC1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole
SMILESCCCCS(=O)(=O)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C16H22N4O3S/c1-2-3-9-24(21,22)19-11-15(12-19)20-10-14(17-18-20)13-23-16-7-5-4-6-8-16/h4-8,10,15H,2-3,9,11-13H2,1H3
InChIKeyRPGUFMHLERMTHO-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.84
Rot. Bonds8

About 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole

1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole (PubChem CID 87052281) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole.

Molecular Properties

Compound Name1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole
PubChem CID87052281
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole
SMILESCCCCS(=O)(=O)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C16H22N4O3S/c1-2-3-9-24(21,22)19-11-15(12-19)20-10-14(17-18-20)13-23-16-7-5-4-6-8-16/h4-8,10,15H,2-3,9,11-13H2,1H3
InChIKeyRPGUFMHLERMTHO-UHFFFAOYSA-N
XLogP1.84
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole?
The IUPAC name of 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole (CID 87052281) is 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole.
What is the SMILES notation for 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole?
The canonical SMILES for 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole is CCCCS(=O)(=O)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole?
The InChIKey is RPGUFMHLERMTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-3-9-24(21,22)19-11-15(12-19)20-10-14(17-18-20)13-23-16-7-5-4-6-8-16/h4-8,10,15H,2-3,9,11-13H2,1H3.
What are the key properties of 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole?
1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole has a molecular weight of 350.44 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfonylazetidin-3-yl)-4-(phenoxymethyl)triazole is sourced from PubChem (CID 87052281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).