4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

C12H20N4O2 — CID 79203756

IUPAC4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)CCCO)C1
InChIInChI=1S/C12H20N4O2/c1-15-9-13-14-12(15)10-4-2-6-16(8-10)11(18)5-3-7-17/h9-10,17H,2-8H2,1H3
InChIKeyLLCCZBYSNLHIIG-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.29
Rot. Bonds4

About 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 79203756) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID79203756
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)CCCO)C1
InChIInChI=1S/C12H20N4O2/c1-15-9-13-14-12(15)10-4-2-6-16(8-10)11(18)5-3-7-17/h9-10,17H,2-8H2,1H3
InChIKeyLLCCZBYSNLHIIG-UHFFFAOYSA-N
XLogP0.29
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 54876034
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 94174272
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 97142870
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 134069580
(1-aminocyclohexyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 60964072
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51079863
3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 55104468
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 79203756) is 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is Cn1cnnc1C1CCCN(C(=O)CCCO)C1.
What is the InChIKey of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is LLCCZBYSNLHIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-15-9-13-14-12(15)10-4-2-6-16(8-10)11(18)5-3-7-17/h9-10,17H,2-8H2,1H3.
What are the key properties of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 79203756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).