2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide

C30H26N6O2S — CID 6873849

About 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 6873849) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6873849
• Molecular Formula: C30H26N6O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C30H26N6O2S/c37-29(34-32-20-23-11-10-18-27(19-23)38-26-16-8-3-9-17-26)22-39-30-35-33-28(21-31-24-12-4-1-5-13-24)36(30)25-14-6-2-7-15-25/h1-20,31H,21-22H2,(H,34,37)/b32-20+
• InChIKey: KFFOVPVLXISNBS-UZWMFBFFSA-N
• XLogP: 5.91
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide (CID 6873849) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/c1cccc(Oc2ccccc2)c1.

What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?

The InChIKey is KFFOVPVLXISNBS-UZWMFBFFSA-N. The full InChI is InChI=1S/C30H26N6O2S/c37-29(34-32-20-23-11-10-18-27(19-23)38-26-16-8-3-9-17-26)22-39-30-35-33-28(21-31-24-12-4-1-5-13-24)36(30)25-14-6-2-7-15-25/h1-20,31H,21-22H2,(H,34,37)/b32-20+.

What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 534.65 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6873849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).