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

C17H31N5O3 — CID 70786811

IUPAC2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCN(C(CO)CO)CC1
InChIInChI=1S/C17H31N5O3/c1-20-16(10-21-6-4-15(25)5-7-21)18-19-17(20)13-2-8-22(9-3-13)14(11-23)12-24/h13-15,23-25H,2-12H2,1H3
InChIKeyXHOSCWGPAVASIT-UHFFFAOYSA-N
MW353.47 g/mol
LogP-0.70
Rot. Bonds6

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

2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (PubChem CID 70786811) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
PubChem CID70786811
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCN(C(CO)CO)CC1
InChIInChI=1S/C17H31N5O3/c1-20-16(10-21-6-4-15(25)5-7-21)18-19-17(20)13-2-8-22(9-3-13)14(11-23)12-24/h13-15,23-25H,2-12H2,1H3
InChIKeyXHOSCWGPAVASIT-UHFFFAOYSA-N
XLogP-0.70
TPSA97.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol with MolForge

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Related Compounds

1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740331
1-[[5-[1-(cyclobutylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70739194
1-[[5-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70731405
1-[[4-methyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70751821
3-amino-1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 70732028
1-[[5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
CID 72887253
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95888795
(3-ethyl-1,2-oxazol-5-yl)-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72859045
1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 95861344
1-[[4-methyl-5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126434317
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 70765944

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (CID 70786811) is 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is Cn1c(CN2CCC(O)CC2)nnc1C1CCN(C(CO)CO)CC1.
What is the InChIKey of 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is XHOSCWGPAVASIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-20-16(10-21-6-4-15(25)5-7-21)18-19-17(20)13-2-8-22(9-3-13)14(11-23)12-24/h13-15,23-25H,2-12H2,1H3.
What are the key properties of 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol has a molecular weight of 353.47 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 70786811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).