2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C27H21BrN5O2S+ — CID 135630324

About 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 135630324) has the molecular formula C27H21BrN5O2S+ and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
• PubChem CID: 135630324
• Molecular Formula: C27H21BrN5O2S+
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.06
• IUPAC Name: 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
• SMILES: O=C(CSc1n[nH]c(-c2cccc(Br)c2)[n+]1-c1ccccc1)N/N=C/c1c(O)ccc2ccccc12
• InChI: InChI=1S/C27H20BrN5O2S/c28-20-9-6-8-19(15-20)26-31-32-27(33(26)21-10-2-1-3-11-21)36-17-25(35)30-29-16-23-22-12-5-4-7-18(22)13-14-24(23)34/h1-16H,17H2,(H2,29,30,34,35)/p+1
• InChIKey: IOTKIBQFUNTEAH-UHFFFAOYSA-O
• XLogP: 5.22
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	5.22
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 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 135630324) is 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is O=C(CSc1n[nH]c(-c2cccc(Br)c2)[n+]1-c1ccccc1)N/N=C/c1c(O)ccc2ccccc12.

What is the InChIKey of 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

The InChIKey is IOTKIBQFUNTEAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20BrN5O2S/c28-20-9-6-8-19(15-20)26-31-32-27(33(26)21-10-2-1-3-11-21)36-17-25(35)30-29-16-23-22-12-5-4-7-18(22)13-14-24(23)34/h1-16H,17H2,(H2,29,30,34,35)/p+1.

What are the key properties of 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?

2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 559.47 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 135630324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).