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

C24H28N6O5S — CID 126156691

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

N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 126156691) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• PubChem CID: 126156691
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C24H28N6O5S/c1-5-29-22(21(14(2)3)26-23(33)16-8-6-7-15(4)11-16)27-28-24(29)36-13-20(32)25-17-9-10-19(31)18(12-17)30(34)35/h6-12,14,21,31H,5,13H2,1-4H3,(H,25,32)(H,26,33)/t21-/m0/s1
• InChIKey: BXVAPEFFTVAETM-NRFANRHFSA-N
• XLogP: 4.08
• TPSA: 152.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 126156691) is N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C.

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

The InChIKey is BXVAPEFFTVAETM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-5-29-22(21(14(2)3)26-23(33)16-8-6-7-15(4)11-16)27-28-24(29)36-13-20(32)25-17-9-10-19(31)18(12-17)30(34)35/h6-12,14,21,31H,5,13H2,1-4H3,(H,25,32)(H,26,33)/t21-/m0/s1.

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

N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 512.59 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 126156691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).