1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

C18H33N5O3 — CID 95861344

IUPAC1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(CCOCCO)C1
InChIInChI=1S/C18H33N5O3/c1-21-17(14-23-7-4-16(25)5-8-23)19-20-18(21)15-3-2-6-22(13-15)9-11-26-12-10-24/h15-16,24-25H,2-14H2,1H3/t15-/m0/s1
InChIKeyDXYIVFMKCIOTKM-HNNXBMFYSA-N
MW367.49 g/mol
LogP-0.04
Rot. Bonds8

About 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (PubChem CID 95861344) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
PubChem CID95861344
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Name1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(CCOCCO)C1
InChIInChI=1S/C18H33N5O3/c1-21-17(14-23-7-4-16(25)5-8-23)19-20-18(21)15-3-2-6-22(13-15)9-11-26-12-10-24/h15-16,24-25H,2-14H2,1H3/t15-/m0/s1
InChIKeyDXYIVFMKCIOTKM-HNNXBMFYSA-N
XLogP-0.04
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3,3,3-trifluoropropyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70726015
1-[[4-methyl-5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126434317
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
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 70765944
1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 95873103
1-[[5-[(3R)-1-(furan-3-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126441447
1-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 119068753
4-[[5-[1-(2-methoxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 70787358
1-[[4-methyl-5-(1-pyrimidin-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740494
1-[[4-methyl-5-(1-pyridin-4-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70717146
1-[[5-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126446187

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 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) is 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(CCOCCO)C1.
What is the InChIKey of 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The InChIKey is DXYIVFMKCIOTKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-21-17(14-23-7-4-16(25)5-8-23)19-20-18(21)15-3-2-6-22(13-15)9-11-26-12-10-24/h15-16,24-25H,2-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol has a molecular weight of 367.49 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3S)-1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 95861344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).