3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C20H19Cl2N5O3S — CID 124548647

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

3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124548647) has the molecular formula C20H19Cl2N5O3S and a molecular weight of 480.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 124548647
• Molecular Formula: C20H19Cl2N5O3S
• Molecular Weight: 480.38 g/mol
• Exact Mass: 479.06
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H19Cl2N5O3S/c1-3-26-18(12(2)23-19(28)14-6-9-16(21)17(22)10-14)24-25-20(26)31-11-13-4-7-15(8-5-13)27(29)30/h4-10,12H,3,11H2,1-2H3,(H,23,28)/t12-/m1/s1
• InChIKey: NVXKSHNAJMMBEQ-GFCCVEGCSA-N
• XLogP: 5.30
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	5.30
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 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124548647) is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is NVXKSHNAJMMBEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3S/c1-3-26-18(12(2)23-19(28)14-6-9-16(21)17(22)10-14)24-25-20(26)31-11-13-4-7-15(8-5-13)27(29)30/h4-10,12H,3,11H2,1-2H3,(H,23,28)/t12-/m1/s1.

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

3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 480.38 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124548647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).