1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one

C13H23N5O2 — CID 63939062

IUPAC1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCC(C)(O)CN1CCN(C(=O)CCn2ccnn2)CC1
InChIInChI=1S/C13H23N5O2/c1-13(2,20)11-16-7-9-17(10-8-16)12(19)3-5-18-6-4-14-15-18/h4,6,20H,3,5,7-11H2,1-2H3
InChIKeyWRKUQVHAFHIWDV-UHFFFAOYSA-N
MW281.36 g/mol
LogP-0.42
Rot. Bonds5

About 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 63939062) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID63939062
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCC(C)(O)CN1CCN(C(=O)CCn2ccnn2)CC1
InChIInChI=1S/C13H23N5O2/c1-13(2,20)11-16-7-9-17(10-8-16)12(19)3-5-18-6-4-14-15-18/h4,6,20H,3,5,7-11H2,1-2H3
InChIKeyWRKUQVHAFHIWDV-UHFFFAOYSA-N
XLogP-0.42
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
1-(4-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43556263
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 63106204
1-[(3R)-3-methylpiperazin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 104974882
2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 66173368
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
3-methyl-1-[3-(triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 114278479
2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 115427037
1-[3-(triazol-1-yl)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709415
6-amino-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4,4-dimethylhexan-1-one
CID 65291006
1-(3-aminopiperidin-1-yl)-3-(triazol-1-yl)propan-1-one;hydrochloride
CID 119377867
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(triazol-1-yl)propanamide
CID 79387824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 63939062) is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one is CC(C)(O)CN1CCN(C(=O)CCn2ccnn2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is WRKUQVHAFHIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2,20)11-16-7-9-17(10-8-16)12(19)3-5-18-6-4-14-15-18/h4,6,20H,3,5,7-11H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 281.36 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 63939062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).