4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one

C18H22N4O5 — CID 70736527

IUPAC4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(=O)N2CCCCC2CO)c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O5/c1-12-19-21(9-17(24)20-7-3-2-4-14(20)10-23)18(25)22(12)13-5-6-15-16(8-13)27-11-26-15/h5-6,8,14,23H,2-4,7,9-11H2,1H3
InChIKeyVPIWVBCNMTUFNE-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.44
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one

4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 70736527) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID70736527
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC(=O)N2CCCCC2CO)c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O5/c1-12-19-21(9-17(24)20-7-3-2-4-14(20)10-23)18(25)22(12)13-5-6-15-16(8-13)27-11-26-15/h5-6,8,14,23H,2-4,7,9-11H2,1H3
InChIKeyVPIWVBCNMTUFNE-UHFFFAOYSA-N
XLogP0.44
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one (CID 70736527) is 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC(=O)N2CCCCC2CO)c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is VPIWVBCNMTUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-12-19-21(9-17(24)20-7-3-2-4-14(20)10-23)18(25)22(12)13-5-6-15-16(8-13)27-11-26-15/h5-6,8,14,23H,2-4,7,9-11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 374.40 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 70736527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).