4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C20H22N4O3S — CID 91809898

About 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91809898) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
• PubChem CID: 91809898
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
• SMILES: COc1ccc(Cn2c(C3CCN(C(=O)c4ccsc4)CC3)n[nH]c2=O)cc1
• InChI: InChI=1S/C20H22N4O3S/c1-27-17-4-2-14(3-5-17)12-24-18(21-22-20(24)26)15-6-9-23(10-7-15)19(25)16-8-11-28-13-16/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,22,26)
• InChIKey: CTPOSDUWMJWVNW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91809898) is 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)c4ccsc4)CC3)n[nH]c2=O)cc1.

What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?

The InChIKey is CTPOSDUWMJWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-27-17-4-2-14(3-5-17)12-24-18(21-22-20(24)26)15-6-9-23(10-7-15)19(25)16-8-11-28-13-16/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,22,26).

What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?

4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 398.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).