N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

C23H24BrClN5O2S+ — CID 135650891

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 135650891) has the molecular formula C23H24BrClN5O2S+ and a molecular weight of 549.90 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 135650891
• Molecular Formula: C23H24BrClN5O2S+
• Molecular Weight: 549.90 g/mol
• Exact Mass: 548.05
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C23H23BrClN5O2S/c24-17-8-11-20(31)16(12-17)13-26-27-21(32)14-33-23-29-28-22(15-6-9-18(25)10-7-15)30(23)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2,(H2,26,27,31,32)/p+1
• InChIKey: UVWGNFZRHVXWPD-UHFFFAOYSA-O
• XLogP: 5.23
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.90
LogP ≤ 5	5.23
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': '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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 135650891) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)N/N=C/c1cc(Br)ccc1O.

What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The InChIKey is UVWGNFZRHVXWPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23BrClN5O2S/c24-17-8-11-20(31)16(12-17)13-26-27-21(32)14-33-23-29-28-22(15-6-9-18(25)10-7-15)30(23)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2,(H2,26,27,31,32)/p+1.

What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 549.90 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).