N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

C24H27N7O6S — CID 126146738

About N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide

N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (PubChem CID 126146738) has the molecular formula C24H27N7O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• PubChem CID: 126146738
• Molecular Formula: C24H27N7O6S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C
• InChI: InChI=1S/C24H27N7O6S/c1-5-29-22(21(14(2)3)26-23(33)16-7-6-8-18(11-16)30(34)35)27-28-24(29)38-13-20(32)25-17-10-9-15(4)19(12-17)31(36)37/h6-12,14,21H,5,13H2,1-4H3,(H,25,32)(H,26,33)/t21-/m1/s1
• InChIKey: FGNQJOCEHPQZEN-OAQYLSRUSA-N
• XLogP: 4.28
• TPSA: 175.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.28
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 N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide?

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide (CID 126146738) is N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide.

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

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

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

The InChIKey is FGNQJOCEHPQZEN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N7O6S/c1-5-29-22(21(14(2)3)26-23(33)16-7-6-8-18(11-16)30(34)35)27-28-24(29)38-13-20(32)25-17-10-9-15(4)19(12-17)31(36)37/h6-12,14,21H,5,13H2,1-4H3,(H,25,32)(H,26,33)/t21-/m1/s1.

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

N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 541.59 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 126146738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).