3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide

C18H23N9O3 — CID 3328772

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 3328772) has the molecular formula C18H23N9O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 3328772
• Molecular Formula: C18H23N9O3
• Molecular Weight: 413.44 g/mol
• Exact Mass: 413.19
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=C(C)c1cccc(O)c1
• InChI: InChI=1S/C18H23N9O3/c1-4-26(5-2)10-14-15(27(25-21-14)17-16(19)23-30-24-17)18(29)22-20-11(3)12-7-6-8-13(28)9-12/h6-9,28H,4-5,10H2,1-3H3,(H2,19,23)(H,22,29)
• InChIKey: DWAGGALXFQNGHM-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.44
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
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 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide (CID 3328772) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide is CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=C(C)c1cccc(O)c1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide?

The InChIKey is DWAGGALXFQNGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O3/c1-4-26(5-2)10-14-15(27(25-21-14)17-16(19)23-30-24-17)18(29)22-20-11(3)12-7-6-8-13(28)9-12/h6-9,28H,4-5,10H2,1-3H3,(H2,19,23)(H,22,29).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3328772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).