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

C21H21Cl2N5O3S — CID 124550123

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

2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 124550123) has the molecular formula C21H21Cl2N5O3S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 124550123
• Molecular Formula: C21H21Cl2N5O3S
• Molecular Weight: 494.40 g/mol
• Exact Mass: 493.07
• IUPAC Name: 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C
• InChI: InChI=1S/C21H21Cl2N5O3S/c1-12(2)18(24-20(29)16-9-6-14(22)10-17(16)23)19-25-26-21(27(19)3)32-11-13-4-7-15(8-5-13)28(30)31/h4-10,12,18H,11H2,1-3H3,(H,24,29)/t18-/m0/s1
• InChIKey: YABVAQKLXNNVLD-SFHVURJKSA-N
• XLogP: 5.45
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide (CID 124550123) is 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C.

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

The InChIKey is YABVAQKLXNNVLD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3S/c1-12(2)18(24-20(29)16-9-6-14(22)10-17(16)23)19-25-26-21(27(19)3)32-11-13-4-7-15(8-5-13)28(30)31/h4-10,12,18H,11H2,1-3H3,(H,24,29)/t18-/m0/s1.

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

2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 494.40 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 124550123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).