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

C13H22N4O2 — CID 79203900

IUPAC4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
SMILESCC(O)CCC(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C13H22N4O2/c1-10(18)5-6-12(19)17-7-3-4-11(8-17)13-15-14-9-16(13)2/h9-11,18H,3-8H2,1-2H3
InChIKeyNDAUKRCBSMWEHU-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.68
Rot. Bonds4

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

4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one (PubChem CID 79203900) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
PubChem CID79203900
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
SMILESCC(O)CCC(=O)N1CCCC(c2nncn2C)C1
InChIInChI=1S/C13H22N4O2/c1-10(18)5-6-12(19)17-7-3-4-11(8-17)13-15-14-9-16(13)2/h9-11,18H,3-8H2,1-2H3
InChIKeyNDAUKRCBSMWEHU-UHFFFAOYSA-N
XLogP0.68
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
The IUPAC name of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one (CID 79203900) is 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one is CC(O)CCC(=O)N1CCCC(c2nncn2C)C1.
What is the InChIKey of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
The InChIKey is NDAUKRCBSMWEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(18)5-6-12(19)17-7-3-4-11(8-17)13-15-14-9-16(13)2/h9-11,18H,3-8H2,1-2H3.
What are the key properties of 4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one?
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one has a molecular weight of 266.34 g/mol, XLogP of 0.68, 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]pentan-1-one is sourced from PubChem (CID 79203900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).