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

C24H26N6O6S — CID 124546272

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

N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 124546272) has the molecular formula C24H26N6O6S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• PubChem CID: 124546272
• Molecular Formula: C24H26N6O6S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C24H26N6O6S/c1-4-11-29-22(20(13-31)26-23(33)16-5-8-18(36-3)9-6-16)27-28-24(29)37-14-21(32)25-19-10-7-17(30(34)35)12-15(19)2/h4-10,12,20,31H,1,11,13-14H2,2-3H3,(H,25,32)(H,26,33)/t20-/m0/s1
• InChIKey: QFMOVCUMBIHUSG-FQEVSTJZSA-N
• XLogP: 2.88
• TPSA: 161.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 124546272) is N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1.

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

The InChIKey is QFMOVCUMBIHUSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N6O6S/c1-4-11-29-22(20(13-31)26-23(33)16-5-8-18(36-3)9-6-16)27-28-24(29)37-14-21(32)25-19-10-7-17(30(34)35)12-15(19)2/h4-10,12,20,31H,1,11,13-14H2,2-3H3,(H,25,32)(H,26,33)/t20-/m0/s1.

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

N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 526.58 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-hydroxy-1-[5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 124546272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).