2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol

C17H31N5O2 — CID 70728640

IUPAC2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(C3CCOCC3)CC2)n1C
InChIInChI=1S/C17H31N5O2/c1-20(9-10-23)13-16-18-19-17(21(16)2)14-3-7-22(8-4-14)15-5-11-24-12-6-15/h14-15,23H,3-13H2,1-2H3
InChIKeyHLJAVGYKAQYLBM-UHFFFAOYSA-N
MW337.47 g/mol
LogP0.60
Rot. Bonds6

About 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol

2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol (PubChem CID 70728640) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
PubChem CID70728640
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(C3CCOCC3)CC2)n1C
InChIInChI=1S/C17H31N5O2/c1-20(9-10-23)13-16-18-19-17(21(16)2)14-3-7-22(8-4-14)15-5-11-24-12-6-15/h14-15,23H,3-13H2,1-2H3
InChIKeyHLJAVGYKAQYLBM-UHFFFAOYSA-N
XLogP0.60
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
The IUPAC name of 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol (CID 70728640) is 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol is CN(CCO)Cc1nnc(C2CCN(C3CCOCC3)CC2)n1C.
What is the InChIKey of 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
The InChIKey is HLJAVGYKAQYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-20(9-10-23)13-16-18-19-17(21(16)2)14-3-7-22(8-4-14)15-5-11-24-12-6-15/h14-15,23H,3-13H2,1-2H3.
What are the key properties of 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol?
2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol has a molecular weight of 337.47 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-methyl-5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 70728640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).