4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide

C22H20N6O3S2 — CID 24657612

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 24657612) has the molecular formula C22H20N6O3S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 24657612
• Molecular Formula: C22H20N6O3S2
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.10
• IUPAC Name: 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: CC(C)c1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C22H20N6O3S2/c1-13(2)14-4-6-15(7-5-14)17-11-32-21(24-17)25-20(29)16-8-9-19(18(10-16)28(30)31)33-22-26-23-12-27(22)3/h4-13H,1-3H3,(H,24,25,29)
• InChIKey: OXPOLGJIUSNYLE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide (CID 24657612) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide is CC(C)c1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1.

What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is OXPOLGJIUSNYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S2/c1-13(2)14-4-6-15(7-5-14)17-11-32-21(24-17)25-20(29)16-8-9-19(18(10-16)28(30)31)33-22-26-23-12-27(22)3/h4-13H,1-3H3,(H,24,25,29).

What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide?

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 480.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 24657612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).