1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide

C24H25N9O5 — CID 10229733

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide (PubChem CID 10229733) has the molecular formula C24H25N9O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide
• PubChem CID: 10229733
• Molecular Formula: C24H25N9O5
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide
• SMILES: COc1cccc(OC)c1C(=O)NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21
• InChI: InChI=1S/C24H25N9O5/c1-36-17-10-5-11-18(37-2)19(17)23(34)27-28-24(35)20-16(33(31-26-20)22-21(25)29-38-30-22)13-32-12-6-8-14-7-3-4-9-15(14)32/h3-5,7,9-11H,6,8,12-13H2,1-2H3,(H2,25,29)(H,27,34)(H,28,35)
• InChIKey: HWMUBZFKIWFWGZ-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 175.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide (CID 10229733) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide is COc1cccc(OC)c1C(=O)NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide?

The InChIKey is HWMUBZFKIWFWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O5/c1-36-17-10-5-11-18(37-2)19(17)23(34)27-28-24(35)20-16(33(31-26-20)22-21(25)29-38-30-22)13-32-12-6-8-14-7-3-4-9-15(14)32/h3-5,7,9-11H,6,8,12-13H2,1-2H3,(H2,25,29)(H,27,34)(H,28,35).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide has a molecular weight of 519.52 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N'-(2,6-dimethoxybenzoyl)triazole-4-carbohydrazide is sourced from PubChem (CID 10229733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).