(2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide

C30H28N6OS — CID 124836908

About (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide

(2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide (PubChem CID 124836908) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide
• PubChem CID: 124836908
• Molecular Formula: C30H28N6OS
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.20
• IUPAC Name: (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide
• SMILES: CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H28N6OS/c1-21(24-18-17-23-11-9-10-12-25(23)19-24)32-34-29(37)22(2)38-30-35-33-28(20-31-26-13-5-3-6-14-26)36(30)27-15-7-4-8-16-27/h3-19,22,31H,20H2,1-2H3,(H,34,37)/t22-/m0/s1
• InChIKey: QGYJANPAOFBLCK-QFIPXVFZSA-N
• XLogP: 6.05
• 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	6.05
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 (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide?

The IUPAC name of (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide (CID 124836908) is (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide.

What is the SMILES notation for (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide?

The canonical SMILES for (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide is CC(=NNC(=O)[C@H](C)Sc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide?

The InChIKey is QGYJANPAOFBLCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28N6OS/c1-21(24-18-17-23-11-9-10-12-25(23)19-24)32-34-29(37)22(2)38-30-35-33-28(20-31-26-13-5-3-6-14-26)36(30)27-15-7-4-8-16-27/h3-19,22,31H,20H2,1-2H3,(H,34,37)/t22-/m0/s1.

What are the key properties of (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide?

(2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide has a molecular weight of 520.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide is sourced from PubChem (CID 124836908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).