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

C30H28N6OS — CID 6018944

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

N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 6018944) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 6018944
• Molecular Formula: C30H28N6OS
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(/C=N\NC(=O)C(C)Sc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)cc1
• InChI: InChI=1S/C30H28N6OS/c1-21-15-17-23(18-16-21)19-32-34-29(37)22(2)38-30-35-33-28(36(30)25-11-4-3-5-12-25)20-31-27-14-8-10-24-9-6-7-13-26(24)27/h3-19,22,31H,20H2,1-2H3,(H,34,37)/b32-19-
• InChIKey: HHEDZVDCMNNGSH-MZFJOGFUSA-N
• XLogP: 5.97
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.97
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-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 6018944) is N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(/C=N\NC(=O)C(C)Sc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)cc1.

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

The InChIKey is HHEDZVDCMNNGSH-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H28N6OS/c1-21-15-17-23(18-16-21)19-32-34-29(37)22(2)38-30-35-33-28(36(30)25-11-4-3-5-12-25)20-31-27-14-8-10-24-9-6-7-13-26(24)27/h3-19,22,31H,20H2,1-2H3,(H,34,37)/b32-19-.

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

N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 520.66 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(4-methylphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 6018944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).