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

C19H21N11O2S — CID 6172149

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-methylphenyl)propylideneamino]-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-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 6172149) has the molecular formula C19H21N11O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-methylphenyl)propylideneamino]-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-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 6172149
• Molecular Formula: C19H21N11O2S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: CC/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(C)cc1
• InChI: InChI=1S/C19H21N11O2S/c1-4-13(12-7-5-11(2)6-8-12)22-24-18(31)15-14(9-33-19-25-21-10-29(19)3)30(28-23-15)17-16(20)26-32-27-17/h5-8,10H,4,9H2,1-3H3,(H2,20,26)(H,24,31)/b22-13-
• InChIKey: LDDIORAMNOBQCX-XKZIYDEJSA-N
• XLogP: 1.51
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	1.51
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-[(Z)-1-(4-methylphenyl)propylideneamino]-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-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (CID 6172149) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-methylphenyl)propylideneamino]-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-(4-methylphenyl)propylideneamino]-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-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is CC/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(C)cc1.

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

The InChIKey is LDDIORAMNOBQCX-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H21N11O2S/c1-4-13(12-7-5-11(2)6-8-12)22-24-18(31)15-14(9-33-19-25-21-10-29(19)3)30(28-23-15)17-16(20)26-32-27-17/h5-8,10H,4,9H2,1-3H3,(H2,20,26)(H,24,31)/b22-13-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-methylphenyl)propylideneamino]-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-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 1.51, 8 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-[(Z)-1-(4-methylphenyl)propylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 6172149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).