4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H26N6O5S — CID 3933875

About 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3933875) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3933875
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1C(C)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C24H26N6O5S/c1-5-12-29-22(16(3)25-23(32)17-6-9-19(35-4)10-7-17)27-28-24(29)36-14-21(31)26-20-11-8-18(30(33)34)13-15(20)2/h5-11,13,16H,1,12,14H2,2-4H3,(H,25,32)(H,26,31)
• InChIKey: FOJLNDBOKGLCRB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3933875) is 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1C(C)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is FOJLNDBOKGLCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-5-12-29-22(16(3)25-23(32)17-6-9-19(35-4)10-7-17)27-28-24(29)36-14-21(31)26-20-11-8-18(30(33)34)13-15(20)2/h5-11,13,16H,1,12,14H2,2-4H3,(H,25,32)(H,26,31).

What are the key properties of 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 510.58 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3933875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).