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

C27H25ClN5O3S+ — CID 4675591

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

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 4675591) has the molecular formula C27H25ClN5O3S+ and a molecular weight of 535.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 4675591
• Molecular Formula: C27H25ClN5O3S+
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.14
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)[n+]2-c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C27H24ClN5O3S/c1-3-5-18-6-4-7-20(25(18)35)16-29-30-24(34)17-37-27-32-31-26(19-8-14-23(36-2)15-9-19)33(27)22-12-10-21(28)11-13-22/h3-4,6-16H,1,5,17H2,2H3,(H2,29,30,34,35)/p+1
• InChIKey: APSDLYYKOKEMPB-UHFFFAOYSA-O
• XLogP: 4.69
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	4.69
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': 'isolated_alkene', '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-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 4675591) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)[n+]2-c2ccc(Cl)cc2)c1O.

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

The InChIKey is APSDLYYKOKEMPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24ClN5O3S/c1-3-5-18-6-4-7-20(25(18)35)16-29-30-24(34)17-37-27-32-31-26(19-8-14-23(36-2)15-9-19)33(27)22-12-10-21(28)11-13-22/h3-4,6-16H,1,5,17H2,2H3,(H2,29,30,34,35)/p+1.

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

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 535.05 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4675591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).