1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide

C22H19N9O2S — CID 6140885

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 6140885) has the molecular formula C22H19N9O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 6140885
• Molecular Formula: C22H19N9O2S
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1)c1ccc(C#N)cc1
• InChI: InChI=1S/C22H19N9O2S/c1-13-3-9-17(10-4-13)34-12-18-19(26-30-31(18)21-20(24)28-33-29-21)22(32)27-25-14(2)16-7-5-15(11-23)6-8-16/h3-10H,12H2,1-2H3,(H2,24,28)(H,27,32)/b25-14-
• InChIKey: IIIPLJXFIDYVAL-QFEZKATASA-N
• XLogP: 2.86
• TPSA: 160.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	2.86
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide (CID 6140885) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1)c1ccc(C#N)cc1.

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

The InChIKey is IIIPLJXFIDYVAL-QFEZKATASA-N. The full InChI is InChI=1S/C22H19N9O2S/c1-13-3-9-17(10-4-13)34-12-18-19(26-30-31(18)21-20(24)28-33-29-21)22(32)27-25-14(2)16-7-5-15(11-23)6-8-16/h3-10H,12H2,1-2H3,(H2,24,28)(H,27,32)/b25-14-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-cyanophenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 6140885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).