1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide

C22H23N9O3 — CID 3850818

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 3850818) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
• PubChem CID: 3850818
• Molecular Formula: C22H23N9O3
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
• SMILES: CCOc1cccc(-c2c(C(=O)NN=Cc3ccc(N(C)C)cc3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C22H23N9O3/c1-4-33-17-7-5-6-15(12-17)19-18(25-29-31(19)21-20(23)27-34-28-21)22(32)26-24-13-14-8-10-16(11-9-14)30(2)3/h5-13H,4H2,1-3H3,(H2,23,27)(H,26,32)
• InChIKey: DBLMNHYJCICSAG-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	2.13
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-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide (CID 3850818) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide is CCOc1cccc(-c2c(C(=O)NN=Cc3ccc(N(C)C)cc3)nnn2-c2nonc2N)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

The InChIKey is DBLMNHYJCICSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-4-33-17-7-5-6-15(12-17)19-18(25-29-31(19)21-20(23)27-34-28-21)22(32)26-24-13-14-8-10-16(11-9-14)30(2)3/h5-13H,4H2,1-3H3,(H2,23,27)(H,26,32).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.13, 8 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-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3850818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).