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

C17H17N11O3S — CID 6187115

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 6187115) has the molecular formula C17H17N11O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 6187115
• Molecular Formula: C17H17N11O3S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1cccc(O)c1
• InChI: InChI=1S/C17H17N11O3S/c1-9(10-4-3-5-11(29)6-10)20-22-16(30)13-12(7-32-17-23-19-8-27(17)2)28(26-21-13)15-14(18)24-31-25-15/h3-6,8,29H,7H2,1-2H3,(H2,18,24)(H,22,30)/b20-9-
• InChIKey: YAHYVVCFUCCCET-UKWGHVSLSA-N
• XLogP: 0.51
• TPSA: 188.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (CID 6187115) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1cccc(O)c1.

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

The InChIKey is YAHYVVCFUCCCET-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H17N11O3S/c1-9(10-4-3-5-11(29)6-10)20-22-16(30)13-12(7-32-17-23-19-8-27(17)2)28(26-21-13)15-14(18)24-31-25-15/h3-6,8,29H,7H2,1-2H3,(H2,18,24)(H,22,30)/b20-9-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 455.46 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 6187115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).