1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide

C19H17BrN8O3S — CID 6237030

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 6237030) has the molecular formula C19H17BrN8O3S and a molecular weight of 517.37 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
• PubChem CID: 6237030
• Molecular Formula: C19H17BrN8O3S
• Molecular Weight: 517.37 g/mol
• Exact Mass: 516.03
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
• SMILES: CCOc1ccc(-c2c(C(=O)N/N=C(/C)c3ccc(Br)s3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C19H17BrN8O3S/c1-3-30-12-6-4-11(5-7-12)16-15(23-27-28(16)18-17(21)25-31-26-18)19(29)24-22-10(2)13-8-9-14(20)32-13/h4-9H,3H2,1-2H3,(H2,21,25)(H,24,29)/b22-10-
• InChIKey: NKGVKAUDDIEAFU-YVNNLAQVSA-N
• XLogP: 3.28
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide (CID 6237030) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)N/N=C(/C)c3ccc(Br)s3)nnn2-c2nonc2N)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?

The InChIKey is NKGVKAUDDIEAFU-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H17BrN8O3S/c1-3-30-12-6-4-11(5-7-12)16-15(23-27-28(16)18-17(21)25-31-26-18)19(29)24-22-10(2)13-8-9-14(20)32-13/h4-9H,3H2,1-2H3,(H2,21,25)(H,24,29)/b22-10-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 517.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6237030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).