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

C25H23N5O3S2 — CID 19643031

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

2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 19643031) has the molecular formula C25H23N5O3S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 19643031
• Molecular Formula: C25H23N5O3S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1csc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C25H23N5O3S2/c1-4-12-29-24(21-14-34-17(3)23(21)18-10-8-16(2)9-11-18)27-28-25(29)35-15-22(31)26-19-6-5-7-20(13-19)30(32)33/h4-11,13-14H,1,12,15H2,2-3H3,(H,26,31)
• InChIKey: AUDMOJBGJJPJDE-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 19643031) is 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1csc(C)c1-c1ccc(C)cc1.

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

The InChIKey is AUDMOJBGJJPJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S2/c1-4-12-29-24(21-14-34-17(3)23(21)18-10-8-16(2)9-11-18)27-28-25(29)35-15-22(31)26-19-6-5-7-20(13-19)30(32)33/h4-11,13-14H,1,12,15H2,2-3H3,(H,26,31).

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

2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 505.63 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 19643031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).