2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

C16H27N7O — CID 70718023

IUPAC2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(Cc3cnc[nH]3)CC2)n1C
InChIInChI=1S/C16H27N7O/c1-21(7-8-24)11-15-19-20-16(22(15)2)13-3-5-23(6-4-13)10-14-9-17-12-18-14/h9,12-13,24H,3-8,10-11H2,1-2H3,(H,17,18)
InChIKeyYPEQFPGAIVSOFY-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.34
Rot. Bonds7

About 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (PubChem CID 70718023) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
PubChem CID70718023
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(Cc3cnc[nH]3)CC2)n1C
InChIInChI=1S/C16H27N7O/c1-21(7-8-24)11-15-19-20-16(22(15)2)13-3-5-23(6-4-13)10-14-9-17-12-18-14/h9,12-13,24H,3-8,10-11H2,1-2H3,(H,17,18)
InChIKeyYPEQFPGAIVSOFY-UHFFFAOYSA-N
XLogP0.34
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (CID 70718023) is 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is CN(CCO)Cc1nnc(C2CCN(Cc3cnc[nH]3)CC2)n1C.
What is the InChIKey of 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The InChIKey is YPEQFPGAIVSOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c1-21(7-8-24)11-15-19-20-16(22(15)2)13-3-5-23(6-4-13)10-14-9-17-12-18-14/h9,12-13,24H,3-8,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol has a molecular weight of 333.44 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70718023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).