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

C18H24ClN9O3 — CID 45053896

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride (PubChem CID 45053896) has the molecular formula C18H24ClN9O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride
• PubChem CID: 45053896
• Molecular Formula: C18H24ClN9O3
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.17
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride
• SMILES: CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C(\C)c1cccc(O)c1.Cl
• InChI: InChI=1S/C18H23N9O3.ClH/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);1H/b20-11+
• InChIKey: CSTDBXZOPTWTRQ-DOELHFPHSA-N
• XLogP: 1.36
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	1.36
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-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride (CID 45053896) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride.

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

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

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

The InChIKey is CSTDBXZOPTWTRQ-DOELHFPHSA-N. The full InChI is InChI=1S/C18H23N9O3.ClH/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);1H/b20-11+;.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride has a molecular weight of 449.90 g/mol, XLogP of 1.36, 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-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45053896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).