2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide

C26H21ClF3N7O3S — CID 155165650

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 155165650) has the molecular formula C26H21ClF3N7O3S and a molecular weight of 604.01 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 155165650
• Molecular Formula: C26H21ClF3N7O3S
• Molecular Weight: 604.01 g/mol
• Exact Mass: 603.11
• IUPAC Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
• SMILES: O=C(NCc1cccs1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C26H21ClF3N7O3S/c27-17-9-7-16(8-10-17)23-34-36(25(40)35(23)13-21(38)26(28,29)30)14-22-32-15-37(33-22)20-6-2-1-5-19(20)24(39)31-12-18-4-3-11-41-18/h1-11,15,21,38H,12-14H2,(H,31,39)
• InChIKey: GYFQZZKDXYGNBL-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide (CID 155165650) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide is O=C(NCc1cccs1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is GYFQZZKDXYGNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O3S/c27-17-9-7-16(8-10-17)23-34-36(25(40)35(23)13-21(38)26(28,29)30)14-22-32-15-37(33-22)20-6-2-1-5-19(20)24(39)31-12-18-4-3-11-41-18/h1-11,15,21,38H,12-14H2,(H,31,39).

What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 604.01 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 155165650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).