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

C28H28N5O3S+ — CID 3353648

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

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 3353648) has the molecular formula C28H28N5O3S+ and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 3353648
• Molecular Formula: C28H28N5O3S+
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: C=CCc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccc(OC)cc2)c1O
• InChI: InChI=1S/C28H27N5O3S/c1-4-6-20-7-5-8-22(26(20)35)17-29-30-25(34)18-37-28-32-31-27(21-11-9-19(2)10-12-21)33(28)23-13-15-24(36-3)16-14-23/h4-5,7-17H,1,6,18H2,2-3H3,(H2,29,30,34,35)/p+1
• InChIKey: BBDQQPDFJRFGFV-UHFFFAOYSA-O
• XLogP: 4.35
• 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	514.63
LogP ≤ 5	4.35
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 N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 3353648) is N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

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

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

The InChIKey is BBDQQPDFJRFGFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N5O3S/c1-4-6-20-7-5-8-22(26(20)35)17-29-30-25(34)18-37-28-32-31-27(21-11-9-19(2)10-12-21)33(28)23-13-15-24(36-3)16-14-23/h4-5,7-17H,1,6,18H2,2-3H3,(H2,29,30,34,35)/p+1.

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

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 514.63 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3353648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).