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

C19H22N4O2S — CID 137291223

IUPAC2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(Cc4cccs4)C3)[nH]c2=O)cc1
InChIInChI=1S/C19H22N4O2S/c1-25-16-8-6-15(7-9-16)23-19(24)20-18(21-23)14-4-2-10-22(12-14)13-17-5-3-11-26-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,20,21,24)
InChIKeyNVNZQRPUIGPSQM-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.01
Rot. Bonds5

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

2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137291223) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137291223
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(Cc4cccs4)C3)[nH]c2=O)cc1
InChIInChI=1S/C19H22N4O2S/c1-25-16-8-6-15(7-9-16)23-19(24)20-18(21-23)14-4-2-10-22(12-14)13-17-5-3-11-26-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,20,21,24)
InChIKeyNVNZQRPUIGPSQM-UHFFFAOYSA-N
XLogP3.01
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137291223) is 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(Cc4cccs4)C3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is NVNZQRPUIGPSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-25-16-8-6-15(7-9-16)23-19(24)20-18(21-23)14-4-2-10-22(12-14)13-17-5-3-11-26-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,20,21,24).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 370.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).