3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

C18H20BrN9O3 — CID 135615666

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 135615666) has the molecular formula C18H20BrN9O3 and a molecular weight of 490.32 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 135615666
• Molecular Formula: C18H20BrN9O3
• Molecular Weight: 490.32 g/mol
• Exact Mass: 489.09
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C18H20BrN9O3/c19-12-4-5-14(29)11(8-12)9-21-23-18(30)15-13(10-27-6-2-1-3-7-27)22-26-28(15)17-16(20)24-31-25-17/h4-5,8-9,29H,1-3,6-7,10H2,(H2,20,24)(H,23,30)/b21-9+
• InChIKey: RJLRVAOMDLUZMG-ZVBGSRNCSA-N
• XLogP: 1.45
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.32
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide (CID 135615666) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1cc(Br)ccc1O.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is RJLRVAOMDLUZMG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H20BrN9O3/c19-12-4-5-14(29)11(8-12)9-21-23-18(30)15-13(10-27-6-2-1-3-7-27)22-26-28(15)17-16(20)24-31-25-17/h4-5,8-9,29H,1-3,6-7,10H2,(H2,20,24)(H,23,30)/b21-9+.

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 490.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 135615666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).