4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride

C13H26Cl2N4O2 — CID 171687125

IUPAC4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCCNC2)nn(CCCCO)c1=O.Cl.Cl
InChIInChI=1S/C13H24N4O2.2ClH/c1-2-16-12(11-6-5-7-14-10-11)15-17(13(16)19)8-3-4-9-18;;/h11,14,18H,2-10H2,1H3;2*1H
InChIKeyDGFFWCRWMJRKTP-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.15
Rot. Bonds6

About 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride

4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 171687125) has the molecular formula C13H26Cl2N4O2 and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
PubChem CID171687125
Molecular FormulaC13H26Cl2N4O2
Molecular Weight341.28 g/mol
Exact Mass340.14
IUPAC Name4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(C2CCCNC2)nn(CCCCO)c1=O.Cl.Cl
InChIInChI=1S/C13H24N4O2.2ClH/c1-2-16-12(11-6-5-7-14-10-11)15-17(13(16)19)8-3-4-9-18;;/h11,14,18H,2-10H2,1H3;2*1H
InChIKeyDGFFWCRWMJRKTP-UHFFFAOYSA-N
XLogP1.15
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride (CID 171687125) is 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride is CCn1c(C2CCCNC2)nn(CCCCO)c1=O.Cl.Cl.
What is the InChIKey of 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is DGFFWCRWMJRKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2.2ClH/c1-2-16-12(11-6-5-7-14-10-11)15-17(13(16)19)8-3-4-9-18;;/h11,14,18H,2-10H2,1H3;2*1H.
What are the key properties of 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride?
4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 341.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 171687125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).