2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C23H21N5O3S2 — CID 19642806

About 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 19642806) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 19642806
• Molecular Formula: C23H21N5O3S2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.11
• IUPAC Name: 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: Cc1ccc(-c2c(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3C)csc2C)cc1
• InChI: InChI=1S/C23H21N5O3S2/c1-14-7-9-16(10-8-14)21-15(2)32-12-19(21)22-25-26-23(27(22)3)33-13-20(29)24-17-5-4-6-18(11-17)28(30)31/h4-12H,13H2,1-3H3,(H,24,29)
• InChIKey: YFCQUJNDKLKTBW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 19642806) is 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1ccc(-c2c(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3C)csc2C)cc1.

What is the InChIKey of 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The InChIKey is YFCQUJNDKLKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-14-7-9-16(10-8-14)21-15(2)32-12-19(21)22-25-26-23(27(22)3)33-13-20(29)24-17-5-4-6-18(11-17)28(30)31/h4-12H,13H2,1-3H3,(H,24,29).

What are the key properties of 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 479.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 19642806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).