N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

C27H28N5O4S+ — CID 5122980

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 5122980) has the molecular formula C27H28N5O4S+ and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 5122980
• Molecular Formula: C27H28N5O4S+
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: CCOc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccc(OC)cc2)ccc1O
• InChI: InChI=1S/C27H27N5O4S/c1-4-36-24-15-19(7-14-23(24)33)16-28-29-25(34)17-37-27-31-30-26(20-8-5-18(2)6-9-20)32(27)21-10-12-22(35-3)13-11-21/h5-16H,4,17H2,1-3H3,(H2,28,29,33,34)/p+1
• InChIKey: QQJUMBZSRVDDPZ-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 5122980) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is CCOc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccc(OC)cc2)ccc1O.

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

The InChIKey is QQJUMBZSRVDDPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N5O4S/c1-4-36-24-15-19(7-14-23(24)33)16-28-29-25(34)17-37-27-31-30-26(20-8-5-18(2)6-9-20)32(27)21-10-12-22(35-3)13-11-21/h5-16H,4,17H2,1-3H3,(H2,28,29,33,34)/p+1.

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

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 518.62 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5122980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).