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

C18H19N11O3S — CID 4682962

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-methoxyphenyl)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-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 4682962) has the molecular formula C18H19N11O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-methoxyphenyl)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-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 4682962
• Molecular Formula: C18H19N11O3S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: COc1cccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1
• InChI: InChI=1S/C18H19N11O3S/c1-10(11-5-4-6-12(7-11)31-3)21-23-17(30)14-13(8-33-18-24-20-9-28(18)2)29(27-22-14)16-15(19)25-32-26-16/h4-7,9H,8H2,1-3H3,(H2,19,25)(H,23,30)
• InChIKey: QGCWYMOFVOBMGN-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 177.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
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-[1-(3-methoxyphenyl)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-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (CID 4682962) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is COc1cccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1.

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

The InChIKey is QGCWYMOFVOBMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N11O3S/c1-10(11-5-4-6-12(7-11)31-3)21-23-17(30)14-13(8-33-18-24-20-9-28(18)2)29(27-22-14)16-15(19)25-32-26-16/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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 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-[1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 4682962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).