N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

C24H26N6O6S — CID 3448239

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

N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3448239) has the molecular formula C24H26N6O6S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3448239
• Molecular Formula: C24H26N6O6S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C24H26N6O6S/c1-4-29-22(21(14(2)3)26-23(32)15-5-10-18-19(11-15)36-13-35-18)27-28-24(29)37-12-20(31)25-16-6-8-17(9-7-16)30(33)34/h5-11,14,21H,4,12-13H2,1-3H3,(H,25,31)(H,26,32)
• InChIKey: VAYWKTZKDRDYSW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 150.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.79
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-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 3448239) is N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)C(C)C.

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

The InChIKey is VAYWKTZKDRDYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O6S/c1-4-29-22(21(14(2)3)26-23(32)15-5-10-18-19(11-15)36-13-35-18)27-28-24(29)37-12-20(31)25-16-6-8-17(9-7-16)30(33)34/h5-11,14,21H,4,12-13H2,1-3H3,(H,25,31)(H,26,32).

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

N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3448239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).