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

C18H21N9O3 — CID 136722921

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 136722921) has the molecular formula C18H21N9O3 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 136722921
• Molecular Formula: C18H21N9O3
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.18
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: C/C(=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1ccc(O)cc1
• InChI: InChI=1S/C18H21N9O3/c1-11(12-4-6-13(28)7-5-12)20-22-18(29)15-14(10-26-8-2-3-9-26)21-25-27(15)17-16(19)23-30-24-17/h4-7,28H,2-3,8-10H2,1H3,(H2,19,23)(H,22,29)/b20-11-
• InChIKey: RULOYTMCGNIHOI-JAIQZWGSSA-N
• XLogP: 0.69
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 136722921) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is C/C(=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1ccc(O)cc1.

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

The InChIKey is RULOYTMCGNIHOI-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H21N9O3/c1-11(12-4-6-13(28)7-5-12)20-22-18(29)15-14(10-26-8-2-3-9-26)21-25-27(15)17-16(19)23-30-24-17/h4-7,28H,2-3,8-10H2,1H3,(H2,19,23)(H,22,29)/b20-11-.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 0.69, 6 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)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 136722921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).