(2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide

C20H19BrClN7O4S — CID 137206896

About (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide

(2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 137206896) has the molecular formula C20H19BrClN7O4S and a molecular weight of 568.84 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
• PubChem CID: 137206896
• Molecular Formula: C20H19BrClN7O4S
• Molecular Weight: 568.84 g/mol
• Exact Mass: 567.01
• IUPAC Name: (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
• SMILES: C[C@@H](Sc1nnc(CNc2ccc(Br)cc2)n1C)C(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C20H19BrClN7O4S/c1-11(19(31)26-24-9-12-7-14(22)8-16(18(12)30)29(32)33)34-20-27-25-17(28(20)2)10-23-15-5-3-13(21)4-6-15/h3-9,11,23,30H,10H2,1-2H3,(H,26,31)/t11-/m1/s1
• InChIKey: KPEDPVFAABFPRK-LLVKDONJSA-N
• XLogP: 4.09
• TPSA: 147.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.84
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

The IUPAC name of (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (CID 137206896) is (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

What is the SMILES notation for (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

The canonical SMILES for (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is C[C@@H](Sc1nnc(CNc2ccc(Br)cc2)n1C)C(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.

What is the InChIKey of (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

The InChIKey is KPEDPVFAABFPRK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19BrClN7O4S/c1-11(19(31)26-24-9-12-7-14(22)8-16(18(12)30)29(32)33)34-20-27-25-17(28(20)2)10-23-15-5-3-13(21)4-6-15/h3-9,11,23,30H,10H2,1-2H3,(H,26,31)/t11-/m1/s1.

What are the key properties of (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?

(2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 568.84 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(4-bromoanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 137206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).