1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C17H31N5O2 — CID 70740870

IUPAC1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)C(C)(C)C)CC2)n1C
InChIInChI=1S/C17H31N5O2/c1-17(2,3)16(24)22-8-6-13(7-9-22)15-19-18-14(21(15)5)12-20(4)10-11-23/h13,23H,6-12H2,1-5H3
InChIKeyBTSFSVBQJSWJKZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP0.99
Rot. Bonds5

About 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 70740870) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID70740870
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)C(C)(C)C)CC2)n1C
InChIInChI=1S/C17H31N5O2/c1-17(2,3)16(24)22-8-6-13(7-9-22)15-19-18-14(21(15)5)12-20(4)10-11-23/h13,23H,6-12H2,1-5H3
InChIKeyBTSFSVBQJSWJKZ-UHFFFAOYSA-N
XLogP0.99
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-[({5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70710980
2-{methyl[(4-methyl-5-{1-[3-(methylthio)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol
CID 70713636
2-[methyl({4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70754917
2-[methyl({4-methyl-5-[1-(4-methylpentanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70768671
2-[methyl({4-methyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70776891
1-({5-[1-(cyclopropylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
CID 70715452
({4-ethyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70781063
4-({4-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 72862320
({4-ethyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 72924127
{4-methyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol
CID 86287101
3-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol
CID 70741819
4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 70761158

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 70740870) is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CN(CCO)Cc1nnc(C2CCN(C(=O)C(C)(C)C)CC2)n1C.
What is the InChIKey of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BTSFSVBQJSWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-17(2,3)16(24)22-8-6-13(7-9-22)15-19-18-14(21(15)5)12-20(4)10-11-23/h13,23H,6-12H2,1-5H3.
What are the key properties of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 337.47 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 70740870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).