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

C25H28N6O5S — CID 27105051

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

2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 27105051) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 27105051
• Molecular Formula: C25H28N6O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C25H28N6O5S/c1-5-12-30-24(17(3)26-22(32)13-18-7-10-20(36-4)11-8-18)28-29-25(30)37-15-23(33)27-21-14-19(31(34)35)9-6-16(21)2/h5-11,14,17H,1,12-13,15H2,2-4H3,(H,26,32)(H,27,33)/t17-/m1/s1
• InChIKey: DEQJUPOOQIWHEL-QGZVFWFLSA-N
• XLogP: 3.84
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.84
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 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 27105051) is 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1.

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

The InChIKey is DEQJUPOOQIWHEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-5-12-30-24(17(3)26-22(32)13-18-7-10-20(36-4)11-8-18)28-29-25(30)37-15-23(33)27-21-14-19(31(34)35)9-6-16(21)2/h5-11,14,17H,1,12-13,15H2,2-4H3,(H,26,32)(H,27,33)/t17-/m1/s1.

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

2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 524.60 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 27105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).