4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

C22H19ClN4O2S — CID 19503147

About 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 19503147) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 19503147
• Molecular Formula: C22H19ClN4O2S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.09
• IUPAC Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
• SMILES: Cc1ccc(Cn2cnc(NC(=O)c3cc(COc4ccccc4Cl)cs3)n2)cc1
• InChI: InChI=1S/C22H19ClN4O2S/c1-15-6-8-16(9-7-15)11-27-14-24-22(26-27)25-21(28)20-10-17(13-30-20)12-29-19-5-3-2-4-18(19)23/h2-10,13-14H,11-12H2,1H3,(H,25,26,28)
• InChIKey: HPUROUJIZBUVFX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 19503147) is 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3cc(COc4ccccc4Cl)cs3)n2)cc1.

What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The InChIKey is HPUROUJIZBUVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-15-6-8-16(9-7-15)11-27-14-24-22(26-27)25-21(28)20-10-17(13-30-20)12-29-19-5-3-2-4-18(19)23/h2-10,13-14H,11-12H2,1H3,(H,25,26,28).

What are the key properties of 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19503147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).