2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

C19H22N4OS — CID 137299289

IUPAC2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(Cc3ccsc3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C19H22N4OS/c24-19-20-18(21-23(19)13-15-4-2-1-3-5-15)17-6-9-22(10-7-17)12-16-8-11-25-14-16/h1-5,8,11,14,17H,6-7,9-10,12-13H2,(H,20,21,24)
InChIKeyJRIYHYZADRPTIK-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.06
Rot. Bonds5

About 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299289) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299289
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(Cc3ccsc3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C19H22N4OS/c24-19-20-18(21-23(19)13-15-4-2-1-3-5-15)17-6-9-22(10-7-17)12-16-8-11-25-14-16/h1-5,8,11,14,17H,6-7,9-10,12-13H2,(H,20,21,24)
InChIKeyJRIYHYZADRPTIK-UHFFFAOYSA-N
XLogP3.06
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299289) is 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCN(Cc3ccsc3)CC2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is JRIYHYZADRPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-19-20-18(21-23(19)13-15-4-2-1-3-5-15)17-6-9-22(10-7-17)12-16-8-11-25-14-16/h1-5,8,11,14,17H,6-7,9-10,12-13H2,(H,20,21,24).
What are the key properties of 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 354.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).