N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide

C21H21N7O7S — CID 126158632

About N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126158632) has the molecular formula C21H21N7O7S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
• PubChem CID: 126158632
• Molecular Formula: C21H21N7O7S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
• SMILES: CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n[nH]1
• InChI: InChI=1S/C21H21N7O7S/c1-11(2)18(23-20(31)12-4-3-5-14(8-12)27(32)33)19-24-21(26-25-19)36-10-17(30)22-13-6-7-16(29)15(9-13)28(34)35/h3-9,11,18,29H,10H2,1-2H3,(H,22,30)(H,23,31)(H,24,25,26)/t18-/m0/s1
• InChIKey: FAHZAHKJORQCHU-SFHVURJKSA-N
• XLogP: 3.18
• TPSA: 206.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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 N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?

The IUPAC name of N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126158632) is N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide.

What is the SMILES notation for N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?

The canonical SMILES for N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n[nH]1.

What is the InChIKey of N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?

The InChIKey is FAHZAHKJORQCHU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N7O7S/c1-11(2)18(23-20(31)12-4-3-5-14(8-12)27(32)33)19-24-21(26-25-19)36-10-17(30)22-13-6-7-16(29)15(9-13)28(34)35/h3-9,11,18,29H,10H2,1-2H3,(H,22,30)(H,23,31)(H,24,25,26)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide?

N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 515.51 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126158632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).