2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide

C30H34N5O3S+ — CID 5122186

About 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 5122186) has the molecular formula C30H34N5O3S+ and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
• PubChem CID: 5122186
• Molecular Formula: C30H34N5O3S+
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
• SMILES: CCC(=NNC(=O)CSc1n[nH]c(-c2ccc(C(C)(C)C)cc2)[n+]1-c1ccc(OC)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C30H33N5O3S/c1-6-26(20-9-15-24(36)16-10-20)31-32-27(37)19-39-29-34-33-28(21-7-11-22(12-8-21)30(2,3)4)35(29)23-13-17-25(38-5)18-14-23/h7-18H,6,19H2,1-5H3,(H2,31,32,36,37)/p+1
• InChIKey: WZBHFQBAVQLWDH-UHFFFAOYSA-O
• XLogP: 5.39
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 5122186) is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is CCC(=NNC(=O)CSc1n[nH]c(-c2ccc(C(C)(C)C)cc2)[n+]1-c1ccc(OC)cc1)c1ccc(O)cc1.

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

The InChIKey is WZBHFQBAVQLWDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N5O3S/c1-6-26(20-9-15-24(36)16-10-20)31-32-27(37)19-39-29-34-33-28(21-7-11-22(12-8-21)30(2,3)4)35(29)23-13-17-25(38-5)18-14-23/h7-18H,6,19H2,1-5H3,(H2,31,32,36,37)/p+1.

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

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 544.70 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 5122186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).