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

C30H34N5O3S+ — CID 3641977

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3641977) 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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 3641977
• Molecular Formula: C30H34N5O3S+
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccc(C)cc2)c1O
• InChI: InChI=1S/C30H33N5O3S/c1-6-38-25-9-7-8-22(27(25)37)18-31-32-26(36)19-39-29-34-33-28(35(29)24-16-10-20(2)11-17-24)21-12-14-23(15-13-21)30(3,4)5/h7-18H,6,19H2,1-5H3,(H2,31,32,36,37)/p+1
• InChIKey: OLMPSNISGHACHM-UHFFFAOYSA-O
• XLogP: 5.31
• 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	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (CID 3641977) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is CCOc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccc(C)cc2)c1O.

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

The InChIKey is OLMPSNISGHACHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N5O3S/c1-6-38-25-9-7-8-22(27(25)37)18-31-32-26(36)19-39-29-34-33-28(35(29)24-16-10-20(2)11-17-24)21-12-14-23(15-13-21)30(3,4)5/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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 544.70 g/mol, XLogP of 5.31, 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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3641977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).