(1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol

C16H22N4O3S — CID 31003861

IUPAC(1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol
SMILESC[C@H](O)c1cn(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nn1
InChIInChI=1S/C16H22N4O3S/c1-13(21)16-11-20(18-17-16)15-7-9-19(10-8-15)24(22,23)12-14-5-3-2-4-6-14/h2-6,11,13,15,21H,7-10,12H2,1H3/t13-/m0/s1
InChIKeySTGNYVJMYGRQAN-ZDUSSCGKSA-N
MW350.44 g/mol
LogP1.50
Rot. Bonds5

About (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol

(1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol (PubChem CID 31003861) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol
PubChem CID31003861
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol
SMILESC[C@H](O)c1cn(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nn1
InChIInChI=1S/C16H22N4O3S/c1-13(21)16-11-20(18-17-16)15-7-9-19(10-8-15)24(22,23)12-14-5-3-2-4-6-14/h2-6,11,13,15,21H,7-10,12H2,1H3/t13-/m0/s1
InChIKeySTGNYVJMYGRQAN-ZDUSSCGKSA-N
XLogP1.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol?
The IUPAC name of (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol (CID 31003861) is (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol?
The canonical SMILES for (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol is C[C@H](O)c1cn(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)nn1.
What is the InChIKey of (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol?
The InChIKey is STGNYVJMYGRQAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-13(21)16-11-20(18-17-16)15-7-9-19(10-8-15)24(22,23)12-14-5-3-2-4-6-14/h2-6,11,13,15,21H,7-10,12H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol?
(1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol has a molecular weight of 350.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(1-benzylsulfonylpiperidin-4-yl)triazol-4-yl]ethanol is sourced from PubChem (CID 31003861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).