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

C27H25ClN5O2S+ — CID 3368732

About 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 3368732) has the molecular formula C27H25ClN5O2S+ and a molecular weight of 519.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 3368732
• Molecular Formula: C27H25ClN5O2S+
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-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(C)cc3)[n+]2-c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C27H24ClN5O2S/c1-3-5-19-6-4-7-21(25(19)35)16-29-30-24(34)17-36-27-32-31-26(20-10-8-18(2)9-11-20)33(27)23-14-12-22(28)13-15-23/h3-4,6-16H,1,5,17H2,2H3,(H2,29,30,34,35)/p+1
• InChIKey: OHOOAXMLHXSIJP-UHFFFAOYSA-O
• XLogP: 4.99
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 3368732) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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(C)cc3)[n+]2-c2ccc(Cl)cc2)c1O.

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

The InChIKey is OHOOAXMLHXSIJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24ClN5O2S/c1-3-5-19-6-4-7-21(25(19)35)16-29-30-24(34)17-36-27-32-31-26(20-10-8-18(2)9-11-20)33(27)23-14-12-22(28)13-15-23/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-methylphenyl)-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-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 519.05 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3368732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).