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

C24H26N6O6S — CID 4307840

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

N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4307840) has the molecular formula C24H26N6O6S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4307840
• Molecular Formula: C24H26N6O6S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)n1C
• InChI: InChI=1S/C24H26N6O6S/c1-13(2)21(26-23(32)15-5-8-18-19(10-15)36-12-35-18)22-27-28-24(29(22)4)37-11-20(31)25-17-7-6-16(30(33)34)9-14(17)3/h5-10,13,21H,11-12H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: YHVHVRZTWQIESD-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 150.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.62
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-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 4307840) is N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)n1C.

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

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

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

N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4307840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).