5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

C10H16N4O4 — CID 166350633

IUPAC5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCC(O)(CO)CC2)[nH]c1=O
InChIInChI=1S/C10H16N4O4/c1-13-9(17)11-7(12-13)8(16)14-4-2-10(18,6-15)3-5-14/h15,18H,2-6H2,1H3,(H,11,12,17)
InChIKeyGKFWYXDXKVEPKK-UHFFFAOYSA-N
MW256.26 g/mol
LogP-1.93
Rot. Bonds2

About 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 166350633) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID166350633
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(C(=O)N2CCC(O)(CO)CC2)[nH]c1=O
InChIInChI=1S/C10H16N4O4/c1-13-9(17)11-7(12-13)8(16)14-4-2-10(18,6-15)3-5-14/h15,18H,2-6H2,1H3,(H,11,12,17)
InChIKeyGKFWYXDXKVEPKK-UHFFFAOYSA-N
XLogP-1.93
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 166350633) is 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(C(=O)N2CCC(O)(CO)CC2)[nH]c1=O.
What is the InChIKey of 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is GKFWYXDXKVEPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-13-9(17)11-7(12-13)8(16)14-4-2-10(18,6-15)3-5-14/h15,18H,2-6H2,1H3,(H,11,12,17).
What are the key properties of 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 256.26 g/mol, XLogP of -1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166350633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).