N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H27BrN6O3S — CID 3426650

About N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3426650) has the molecular formula C27H27BrN6O3S and a molecular weight of 595.52 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 3426650
• Molecular Formula: C27H27BrN6O3S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.10
• IUPAC Name: N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COc1cc(Br)cc(C=NNC(=O)C(C)Sc2nnc(CNc3ccccc3C)n2-c2ccccc2)c1O
• InChI: InChI=1S/C27H27BrN6O3S/c1-17-9-7-8-12-22(17)29-16-24-31-33-27(34(24)21-10-5-4-6-11-21)38-18(2)26(36)32-30-15-19-13-20(28)14-23(37-3)25(19)35/h4-15,18,29,35H,16H2,1-3H3,(H,32,36)
• InChIKey: DWCXZFUDJKSISZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 113.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3426650) is N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cc(Br)cc(C=NNC(=O)C(C)Sc2nnc(CNc3ccccc3C)n2-c2ccccc2)c1O.

What is the InChIKey of N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is DWCXZFUDJKSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O3S/c1-17-9-7-8-12-22(17)29-16-24-31-33-27(34(24)21-10-5-4-6-11-21)38-18(2)26(36)32-30-15-19-13-20(28)14-23(37-3)25(19)35/h4-15,18,29,35H,16H2,1-3H3,(H,32,36).

What are the key properties of N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 595.52 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3426650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).