1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

C22H31N9O5 — CID 46500267

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 46500267) has the molecular formula C22H31N9O5 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 46500267
• Molecular Formula: C22H31N9O5
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nnn1-c1nonc1N
• InChI: InChI=1S/C22H31N9O5/c1-6-10-30(11-7-2)13-15-17(25-29-31(15)21-20(23)27-36-28-21)22(32)26-24-12-14-8-9-16(33-3)19(35-5)18(14)34-4/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,23,27)(H,26,32)/b24-12+
• InChIKey: SBQUPYRLOJVGQJ-WYMPLXKRSA-N
• XLogP: 1.64
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 46500267) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is SBQUPYRLOJVGQJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H31N9O5/c1-6-10-30(11-7-2)13-15-17(25-29-31(15)21-20(23)27-36-28-21)22(32)26-24-12-14-8-9-16(33-3)19(35-5)18(14)34-4/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,23,27)(H,26,32)/b24-12+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.64, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 46500267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).