2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C30H30ClN7O2S — CID 124559116

About 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 124559116) has the molecular formula C30H30ClN7O2S and a molecular weight of 588.14 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 124559116
• Molecular Formula: C30H30ClN7O2S
• Molecular Weight: 588.14 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C30H30ClN7O2S/c1-4-18-38-28(27(20(2)3)33-29(40)24-12-8-9-13-25(24)31)36-37-30(38)41-19-26(39)32-21-14-16-23(17-15-21)35-34-22-10-6-5-7-11-22/h4-17,20,27H,1,18-19H2,2-3H3,(H,32,39)(H,33,40)/b35-34+/t27-/m1/s1
• InChIKey: QNYOTOPSVNTRAX-DPOXMIBISA-N
• XLogP: 7.39
• TPSA: 113.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 124559116) is 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C.

What is the InChIKey of 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is QNYOTOPSVNTRAX-DPOXMIBISA-N. The full InChI is InChI=1S/C30H30ClN7O2S/c1-4-18-38-28(27(20(2)3)33-29(40)24-12-8-9-13-25(24)31)36-37-30(38)41-19-26(39)32-21-14-16-23(17-15-21)35-34-22-10-6-5-7-11-22/h4-17,20,27H,1,18-19H2,2-3H3,(H,32,39)(H,33,40)/b35-34+/t27-/m1/s1.

What are the key properties of 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 588.14 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 124559116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).