2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

C21H30N4O2 — CID 97444773

IUPAC2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H30N4O2/c26-13-12-25-21(22-20(23-25)18-9-14-27-15-10-18)19-8-4-5-11-24(19)16-17-6-2-1-3-7-17/h1-3,6-7,18-19,26H,4-5,8-16H2/t19-/m0/s1
InChIKeyYZBNVGLIRLAAIK-IBGZPJMESA-N
MW370.50 g/mol
LogP2.89
Rot. Bonds6

About 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 97444773) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
PubChem CID97444773
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H30N4O2/c26-13-12-25-21(22-20(23-25)18-9-14-27-15-10-18)19-8-4-5-11-24(19)16-17-6-2-1-3-7-17/h1-3,6-7,18-19,26H,4-5,8-16H2/t19-/m0/s1
InChIKeyYZBNVGLIRLAAIK-IBGZPJMESA-N
XLogP2.89
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (CID 97444773) is 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is YZBNVGLIRLAAIK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O2/c26-13-12-25-21(22-20(23-25)18-9-14-27-15-10-18)19-8-4-5-11-24(19)16-17-6-2-1-3-7-17/h1-3,6-7,18-19,26H,4-5,8-16H2/t19-/m0/s1.
What are the key properties of 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 370.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 97444773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).