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

C27H28N5O5S+ — CID 3431490

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

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 3431490) has the molecular formula C27H28N5O5S+ and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 3431490
• Molecular Formula: C27H28N5O5S+
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3cc(OC)c(O)c(OC)c3)[n+]2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H27N5O5S/c1-17-5-9-20(10-6-17)32-26(19-7-11-21(35-2)12-8-19)30-31-27(32)38-16-24(33)29-28-15-18-13-22(36-3)25(34)23(14-18)37-4/h5-15H,16H2,1-4H3,(H2,28,29,33,34)/p+1
• InChIKey: LUMSGHVIACGIFP-UHFFFAOYSA-O
• XLogP: 3.64
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 3431490) is N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is COc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3cc(OC)c(O)c(OC)c3)[n+]2-c2ccc(C)cc2)cc1.

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

The InChIKey is LUMSGHVIACGIFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N5O5S/c1-17-5-9-20(10-6-17)32-26(19-7-11-21(35-2)12-8-19)30-31-27(32)38-16-24(33)29-28-15-18-13-22(36-3)25(34)23(14-18)37-4/h5-15H,16H2,1-4H3,(H2,28,29,33,34)/p+1.

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

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 534.62 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3431490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).