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

C34H28N6O2S — CID 6276055

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

2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 6276055) has the molecular formula C34H28N6O2S and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6276055
• Molecular Formula: C34H28N6O2S
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)N/N=C\c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C34H28N6O2S/c41-33(38-36-22-25-11-9-18-29(21-25)42-28-16-5-2-6-17-28)24-43-34-39-37-32(40(34)27-14-3-1-4-15-27)23-35-31-20-10-13-26-12-7-8-19-30(26)31/h1-22,35H,23-24H2,(H,38,41)/b36-22-
• InChIKey: ULGQNPJATPEWCD-ICUTVXMZSA-N
• XLogP: 7.07
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	7.07
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-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide (CID 6276055) is 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)N/N=C\c1cccc(Oc2ccccc2)c1.

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

The InChIKey is ULGQNPJATPEWCD-ICUTVXMZSA-N. The full InChI is InChI=1S/C34H28N6O2S/c41-33(38-36-22-25-11-9-18-29(21-25)42-28-16-5-2-6-17-28)24-43-34-39-37-32(40(34)27-14-3-1-4-15-27)23-35-31-20-10-13-26-12-7-8-19-30(26)31/h1-22,35H,23-24H2,(H,38,41)/b36-22-.

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

2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 584.71 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6276055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).