1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide

C17H17N9O4S2 — CID 136820440

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 136820440) has the molecular formula C17H17N9O4S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 136820440
• Molecular Formula: C17H17N9O4S2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.08
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1O
• InChI: InChI=1S/C17H17N9O4S2/c1-29-12-6-9(2-3-11(12)27)7-20-22-16(28)13-10(8-32-17-19-4-5-31-17)26(25-21-13)15-14(18)23-30-24-15/h2-3,6-7,27H,4-5,8H2,1H3,(H2,18,23)(H,22,28)/b20-7-
• InChIKey: ZCNANHNVIWSCGR-SCDVKCJHSA-N
• XLogP: 1.05
• TPSA: 178.93 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	475.52
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 136820440) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide is COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1O.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is ZCNANHNVIWSCGR-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H17N9O4S2/c1-29-12-6-9(2-3-11(12)27)7-20-22-16(28)13-10(8-32-17-19-4-5-31-17)26(25-21-13)15-14(18)23-30-24-15/h2-3,6-7,27H,4-5,8H2,1H3,(H2,18,23)(H,22,28)/b20-7-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 1.05, 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)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 136820440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).