2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol

C16H23N5O — CID 171359591

IUPAC2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol
SMILESOCCN1CCC[C@H](NCc2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H23N5O/c22-10-9-20-8-4-5-14(13-20)17-11-15-12-18-21(19-15)16-6-2-1-3-7-16/h1-3,6-7,12,14,17,22H,4-5,8-11,13H2/t14-/m0/s1
InChIKeyLZCVXRGKMILJJG-AWEZNQCLSA-N
MW301.39 g/mol
LogP0.81
Rot. Bonds6

About 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol

2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol (PubChem CID 171359591) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol
PubChem CID171359591
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol
SMILESOCCN1CCC[C@H](NCc2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H23N5O/c22-10-9-20-8-4-5-14(13-20)17-11-15-12-18-21(19-15)16-6-2-1-3-7-16/h1-3,6-7,12,14,17,22H,4-5,8-11,13H2/t14-/m0/s1
InChIKeyLZCVXRGKMILJJG-AWEZNQCLSA-N
XLogP0.81
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol (CID 171359591) is 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol is OCCN1CCC[C@H](NCc2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol?
The InChIKey is LZCVXRGKMILJJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5O/c22-10-9-20-8-4-5-14(13-20)17-11-15-12-18-21(19-15)16-6-2-1-3-7-16/h1-3,6-7,12,14,17,22H,4-5,8-11,13H2/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol?
2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol has a molecular weight of 301.39 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]ethanol is sourced from PubChem (CID 171359591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).