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

C18H19N11O2S — CID 3742873

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 3742873) has the molecular formula C18H19N11O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)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-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 3742873
• Molecular Formula: C18H19N11O2S
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(C)cc1
• InChI: InChI=1S/C18H19N11O2S/c1-10-4-6-12(7-5-10)11(2)21-23-17(30)14-13(8-32-18-24-20-9-28(18)3)29(27-22-14)16-15(19)25-31-26-16/h4-7,9H,8H2,1-3H3,(H2,19,25)(H,23,30)
• InChIKey: SCSFXZLVZRKLCY-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[1-(4-methylphenyl)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-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (CID 3742873) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)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-[1-(4-methylphenyl)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-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(C)cc1.

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

The InChIKey is SCSFXZLVZRKLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N11O2S/c1-10-4-6-12(7-5-10)11(2)21-23-17(30)14-13(8-32-18-24-20-9-28(18)3)29(27-22-14)16-15(19)25-31-26-16/h4-7,9H,8H2,1-3H3,(H2,19,25)(H,23,30).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methylphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 3742873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).