N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide

C23H22N4O2S — CID 1026778

About N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 1026778) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 1026778
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3cccs3)cc2)cc1
• InChI: InChI=1S/C23H22N4O2S/c1-15(2)29-23-25-21(17-8-6-16(3)7-9-17)27(26-23)19-12-10-18(11-13-19)24-22(28)20-5-4-14-30-20/h4-15H,1-3H3,(H,24,28)
• InChIKey: OIRKCNWSMWPONK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide (CID 1026778) is N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide is Cc1ccc(-c2nc(OC(C)C)nn2-c2ccc(NC(=O)c3cccs3)cc2)cc1.

What is the InChIKey of N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is OIRKCNWSMWPONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15(2)29-23-25-21(17-8-6-16(3)7-9-17)27(26-23)19-12-10-18(11-13-19)24-22(28)20-5-4-14-30-20/h4-15H,1-3H3,(H,24,28).

What are the key properties of N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide?

N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1026778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).