2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C20H16ClN7O3S2 — CID 126160889

About 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 126160889) has the molecular formula C20H16ClN7O3S2 and a molecular weight of 501.98 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 126160889
• Molecular Formula: C20H16ClN7O3S2
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.04
• IUPAC Name: 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H16ClN7O3S2/c1-11-2-3-13(8-16(11)28(30)31)15-9-32-19(23-15)24-17(29)10-33-20-26-25-18(27(20)22)12-4-6-14(21)7-5-12/h2-9H,10,22H2,1H3,(H,23,24,29)
• InChIKey: KNAPYVPWCVXUMJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 141.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 126160889) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)n2)cc1[N+](=O)[O-].

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

The InChIKey is KNAPYVPWCVXUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O3S2/c1-11-2-3-13(8-16(11)28(30)31)15-9-32-19(23-15)24-17(29)10-33-20-26-25-18(27(20)22)12-4-6-14(21)7-5-12/h2-9H,10,22H2,1H3,(H,23,24,29).

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

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 501.98 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126160889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).