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

C20H18BrN9O2S — CID 3779749

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 3779749) has the molecular formula C20H18BrN9O2S and a molecular weight of 528.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)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-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3779749
• Molecular Formula: C20H18BrN9O2S
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.05
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)s2)c1CN1CCCc2ccccc21
• InChI: InChI=1S/C20H18BrN9O2S/c21-16-8-7-13(33-16)10-23-25-20(31)17-15(30(28-24-17)19-18(22)26-32-27-19)11-29-9-3-5-12-4-1-2-6-14(12)29/h1-2,4,6-8,10H,3,5,9,11H2,(H2,22,26)(H,25,31)
• InChIKey: GVNBHSDKBWTNBQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	2.77
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-[(5-bromothiophen-2-yl)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-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide (CID 3779749) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)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-bromothiophen-2-yl)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-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)s2)c1CN1CCCc2ccccc21.

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

The InChIKey is GVNBHSDKBWTNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN9O2S/c21-16-8-7-13(33-16)10-23-25-20(31)17-15(30(28-24-17)19-18(22)26-32-27-19)11-29-9-3-5-12-4-1-2-6-14(12)29/h1-2,4,6-8,10H,3,5,9,11H2,(H2,22,26)(H,25,31).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 528.40 g/mol, XLogP of 2.77, 6 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-[(5-bromothiophen-2-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3779749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).