2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

C21H19BrN8O2S — CID 136670430

About 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136670430) has the molecular formula C21H19BrN8O2S and a molecular weight of 527.41 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136670430
• Molecular Formula: C21H19BrN8O2S
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.05
• IUPAC Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cc(Br)ccc1O
• InChI: InChI=1S/C21H19BrN8O2S/c1-2-9-29-19(12-30-17-6-4-3-5-16(17)24-28-30)25-27-21(29)33-13-20(32)26-23-11-14-10-15(22)7-8-18(14)31/h2-8,10-11,31H,1,9,12-13H2,(H,26,32)/b23-11-
• InChIKey: MMHZXJLZEMHAFD-KSEXSDGBSA-N
• XLogP: 2.97
• TPSA: 123.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 136670430) is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cc(Br)ccc1O.

What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is MMHZXJLZEMHAFD-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H19BrN8O2S/c1-2-9-29-19(12-30-17-6-4-3-5-16(17)24-28-30)25-27-21(29)33-13-20(32)26-23-11-14-10-15(22)7-8-18(14)31/h2-8,10-11,31H,1,9,12-13H2,(H,26,32)/b23-11-.

What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 527.41 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136670430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).