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

C20H18N8O3S — CID 135484321

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 135484321) has the molecular formula C20H18N8O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
• PubChem CID: 135484321
• Molecular Formula: C20H18N8O3S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
• SMILES: C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc(O)cc1
• InChI: InChI=1S/C20H18N8O3S/c1-12(13-7-9-14(29)10-8-13)22-24-20(30)17-16(11-32-15-5-3-2-4-6-15)28(27-23-17)19-18(21)25-31-26-19/h2-10,29H,11H2,1H3,(H2,21,25)(H,24,30)/b22-12+
• InChIKey: PKBLOUSRXSDVCF-WSDLNYQXSA-N
• XLogP: 2.38
• TPSA: 157.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	2.38
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide (CID 135484321) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc(O)cc1.

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

The InChIKey is PKBLOUSRXSDVCF-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18N8O3S/c1-12(13-7-9-14(29)10-8-13)22-24-20(30)17-16(11-32-15-5-3-2-4-6-15)28(27-23-17)19-18(21)25-31-26-19/h2-10,29H,11H2,1H3,(H2,21,25)(H,24,30)/b22-12+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 135484321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).