N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H22BrClN6OS — CID 6018942

About N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 6018942) has the molecular formula C25H22BrClN6OS and a molecular weight of 569.92 g/mol. Its IUPAC name is N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 6018942
• Molecular Formula: C25H22BrClN6OS
• Molecular Weight: 569.92 g/mol
• Exact Mass: 568.04
• IUPAC Name: N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)N/N=C\c1ccc(Br)cc1
• InChI: InChI=1S/C25H22BrClN6OS/c1-17(24(34)31-29-15-18-7-9-19(26)10-8-18)35-25-32-30-23(33(25)22-5-3-2-4-6-22)16-28-21-13-11-20(27)12-14-21/h2-15,17,28H,16H2,1H3,(H,31,34)/b29-15-
• InChIKey: RQEGTLLNRQJDEV-FDVSRXAVSA-N
• XLogP: 5.93
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.92
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 6018942) is N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)N/N=C\c1ccc(Br)cc1.

What is the InChIKey of N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is RQEGTLLNRQJDEV-FDVSRXAVSA-N. The full InChI is InChI=1S/C25H22BrClN6OS/c1-17(24(34)31-29-15-18-7-9-19(26)10-8-18)35-25-32-30-23(33(25)22-5-3-2-4-6-22)16-28-21-13-11-20(27)12-14-21/h2-15,17,28H,16H2,1H3,(H,31,34)/b29-15-.

What are the key properties of N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 569.92 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 6018942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).