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

C21H21N9O3 — CID 2040838

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (PubChem CID 2040838) has the molecular formula C21H21N9O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
• PubChem CID: 2040838
• Molecular Formula: C21H21N9O3
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
• SMILES: COc1cccc(-c2c(C(=O)NN=Cc3ccc(N(C)C)cc3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C21H21N9O3/c1-29(2)15-9-7-13(8-10-15)12-23-25-21(31)17-18(14-5-4-6-16(11-14)32-3)30(28-24-17)20-19(22)26-33-27-20/h4-12H,1-3H3,(H2,22,26)(H,25,31)
• InChIKey: FUBIWRPZYNSXKC-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	1.74
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-methoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (CID 2040838) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)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-methoxyphenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is COc1cccc(-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-methoxyphenyl)triazole-4-carboxamide?

The InChIKey is FUBIWRPZYNSXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O3/c1-29(2)15-9-7-13(8-10-15)12-23-25-21(31)17-18(14-5-4-6-16(11-14)32-3)30(28-24-17)20-19(22)26-33-27-20/h4-12H,1-3H3,(H2,22,26)(H,25,31).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 1.74, 7 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-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 2040838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).