3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C15H18N4O3 — CID 136554451

IUPAC3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCCN2Cc2cccc3c2OCO3)[nH]1
InChIInChI=1S/C15H18N4O3/c20-15-16-14(17-18-15)11-5-1-2-7-19(11)8-10-4-3-6-12-13(10)22-9-21-12/h3-4,6,11H,1-2,5,7-9H2,(H2,16,17,18,20)
InChIKeyXOSJMPHUHUQQHE-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.55
Rot. Bonds3

About 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136554451) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136554451
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCCN2Cc2cccc3c2OCO3)[nH]1
InChIInChI=1S/C15H18N4O3/c20-15-16-14(17-18-15)11-5-1-2-7-19(11)8-10-4-3-6-12-13(10)22-9-21-12/h3-4,6,11H,1-2,5,7-9H2,(H2,16,17,18,20)
InChIKeyXOSJMPHUHUQQHE-UHFFFAOYSA-N
XLogP1.55
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136554451) is 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCCN2Cc2cccc3c2OCO3)[nH]1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XOSJMPHUHUQQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-15-16-14(17-18-15)11-5-1-2-7-19(11)8-10-4-3-6-12-13(10)22-9-21-12/h3-4,6,11H,1-2,5,7-9H2,(H2,16,17,18,20).
What are the key properties of 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 302.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).