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

C22H20BrN9O3 — CID 3545006

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 3545006) has the molecular formula C22H20BrN9O3 and a molecular weight of 538.37 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3545006
• Molecular Formula: C22H20BrN9O3
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.09
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(Br)ccc2O)c1CN1CCCc2ccccc21
• InChI: InChI=1S/C22H20BrN9O3/c23-15-7-8-18(33)14(10-15)11-25-27-22(34)19-17(32(30-26-19)21-20(24)28-35-29-21)12-31-9-3-5-13-4-1-2-6-16(13)31/h1-2,4,6-8,10-11,33H,3,5,9,12H2,(H2,24,28)(H,27,34)
• InChIKey: KZBYESXITGVHKO-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	2.42
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide (CID 3545006) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(Br)ccc2O)c1CN1CCCc2ccccc21.

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

The InChIKey is KZBYESXITGVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN9O3/c23-15-7-8-18(33)14(10-15)11-25-27-22(34)19-17(32(30-26-19)21-20(24)28-35-29-21)12-31-9-3-5-13-4-1-2-6-16(13)31/h1-2,4,6-8,10-11,33H,3,5,9,12H2,(H2,24,28)(H,27,34).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 538.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).