3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride

C17H21ClN10O2 — CID 45053919

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 45053919) has the molecular formula C17H21ClN10O2 and a molecular weight of 432.88 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
• PubChem CID: 45053919
• Molecular Formula: C17H21ClN10O2
• Molecular Weight: 432.88 g/mol
• Exact Mass: 432.15
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
• SMILES: C/C(=N\NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1cccnc1.Cl
• InChI: InChI=1S/C17H20N10O2.ClH/c1-11(12-5-4-6-19-9-12)20-22-17(28)14-13(10-26-7-2-3-8-26)21-25-27(14)16-15(18)23-29-24-16;/h4-6,9H,2-3,7-8,10H2,1H3,(H2,18,23)(H,22,28);1H/b20-11+
• InChIKey: BAESTXMWIZVNGI-DOELHFPHSA-N
• XLogP: 0.80
• TPSA: 153.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.88
LogP ≤ 5	0.80
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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride (CID 45053919) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride is C/C(=N\NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1cccnc1.Cl.

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

The InChIKey is BAESTXMWIZVNGI-DOELHFPHSA-N. The full InChI is InChI=1S/C17H20N10O2.ClH/c1-11(12-5-4-6-19-9-12)20-22-17(28)14-13(10-26-7-2-3-8-26)21-25-27(14)16-15(18)23-29-24-16;/h4-6,9H,2-3,7-8,10H2,1H3,(H2,18,23)(H,22,28);1H/b20-11+;.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 432.88 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 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)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45053919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).