2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol

C17H32N6O2 — CID 72857858

IUPAC2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCN1CCN(Cc2nnc(C3CCN(C(CO)CO)CC3)n2C)CC1
InChIInChI=1S/C17H32N6O2/c1-20-7-9-22(10-8-20)11-16-18-19-17(21(16)2)14-3-5-23(6-4-14)15(12-24)13-25/h14-15,24-25H,3-13H2,1-2H3
InChIKeyBNFYQFBQYCQOFY-UHFFFAOYSA-N
MW352.48 g/mol
LogP-0.90
Rot. Bonds6

About 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol

2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (PubChem CID 72857858) has the molecular formula C17H32N6O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
PubChem CID72857858
Molecular FormulaC17H32N6O2
Molecular Weight352.48 g/mol
Exact Mass352.26
IUPAC Name2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCN1CCN(Cc2nnc(C3CCN(C(CO)CO)CC3)n2C)CC1
InChIInChI=1S/C17H32N6O2/c1-20-7-9-22(10-8-20)11-16-18-19-17(21(16)2)14-3-5-23(6-4-14)15(12-24)13-25/h14-15,24-25H,3-13H2,1-2H3
InChIKeyBNFYQFBQYCQOFY-UHFFFAOYSA-N
XLogP-0.90
TPSA80.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 53603902
1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 56780838
1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 56781806
4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 70704629
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-[[(5-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol
CID 70713948
2-[{[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]ethanol
CID 70738024
1-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol
CID 70772748
4-[[5-[(3S)-1-heptan-4-ylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95896823
2-[[(1S)-1-cyclohexylethyl]-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanol
CID 100669946
1-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
CID 72867430
[5-({1-[(1-isopropylpiperidin-4-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
CID 50973263

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (CID 72857858) is 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is CN1CCN(Cc2nnc(C3CCN(C(CO)CO)CC3)n2C)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is BNFYQFBQYCQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O2/c1-20-7-9-22(10-8-20)11-16-18-19-17(21(16)2)14-3-5-23(6-4-14)15(12-24)13-25/h14-15,24-25H,3-13H2,1-2H3.
What are the key properties of 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol has a molecular weight of 352.48 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 72857858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).