N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

C25H24N5O2S+ — CID 135650829

About N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 135650829) has the molecular formula C25H24N5O2S+ and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 135650829
• Molecular Formula: C25H24N5O2S+
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: C/C(=N/NC(=O)CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(C)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C25H23N5O2S/c1-17-8-12-21(13-9-17)30-24(20-6-4-3-5-7-20)28-29-25(30)33-16-23(32)27-26-18(2)19-10-14-22(31)15-11-19/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1
• InChIKey: PISYKKSFLODYSY-UHFFFAOYSA-O
• XLogP: 4.00
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 135650829) is N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is C/C(=N/NC(=O)CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(C)cc1)c1ccc(O)cc1.

What is the InChIKey of N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The InChIKey is PISYKKSFLODYSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N5O2S/c1-17-8-12-21(13-9-17)30-24(20-6-4-3-5-7-20)28-29-25(30)33-16-23(32)27-26-18(2)19-10-14-22(31)15-11-19/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1.

What are the key properties of N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135650829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).