3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride

C18H21ClN10O4 — CID 45053363

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 45053363) has the molecular formula C18H21ClN10O4 and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
• PubChem CID: 45053363
• Molecular Formula: C18H21ClN10O4
• Molecular Weight: 476.89 g/mol
• Exact Mass: 476.14
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
• SMILES: Cl.Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H20N10O4.ClH/c19-16-17(24-32-23-16)27-15(13(21-25-27)11-26-8-4-1-5-9-26)18(29)22-20-10-12-6-2-3-7-14(12)28(30)31;/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,19,23)(H,22,29);1H/b20-10+
• InChIKey: HJBYWEQABXUZSU-XZISABOOSA-N
• XLogP: 1.31
• TPSA: 183.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.89
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride (CID 45053363) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride is Cl.Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-].

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride?

The InChIKey is HJBYWEQABXUZSU-XZISABOOSA-N. The full InChI is InChI=1S/C18H20N10O4.ClH/c19-16-17(24-32-23-16)27-15(13(21-25-27)11-26-8-4-1-5-9-26)18(29)22-20-10-12-6-2-3-7-14(12)28(30)31;/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,19,23)(H,22,29);1H/b20-10+;.

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 476.89 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45053363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).