2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C23H23Cl2N5O3S — CID 126352594

About 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126352594) has the molecular formula C23H23Cl2N5O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126352594
• Molecular Formula: C23H23Cl2N5O3S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.09
• IUPAC Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C23H23Cl2N5O3S/c1-4-11-29-21(20(14(2)3)26-22(31)18-10-7-16(24)12-19(18)25)27-28-23(29)34-13-15-5-8-17(9-6-15)30(32)33/h4-10,12,14,20H,1,11,13H2,2-3H3,(H,26,31)/t20-/m1/s1
• InChIKey: PIFWATRYYLSAQY-HXUWFJFHSA-N
• XLogP: 6.10
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126352594) is 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

What is the InChIKey of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is PIFWATRYYLSAQY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3S/c1-4-11-29-21(20(14(2)3)26-22(31)18-10-7-16(24)12-19(18)25)27-28-23(29)34-13-15-5-8-17(9-6-15)30(32)33/h4-10,12,14,20H,1,11,13H2,2-3H3,(H,26,31)/t20-/m1/s1.

What are the key properties of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 520.44 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126352594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).