1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide

C16H16N11O3S+ — CID 171653827

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide (PubChem CID 171653827) has the molecular formula C16H16N11O3S+ and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide
• PubChem CID: 171653827
• Molecular Formula: C16H16N11O3S+
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide
• SMILES: Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccc(O)c2)n[nH][n+]1-c1nonc1N
• InChI: InChI=1S/C16H15N11O3S/c1-26-8-19-22-16(26)31-7-11-12(20-25-27(11)14-13(17)23-30-24-14)15(29)21-18-6-9-3-2-4-10(28)5-9/h2-6,8H,7H2,1H3,(H4,17,21,23,28,29)/p+1/b18-6+
• InChIKey: XROHBANSULKIRI-NGYBGAFCSA-O
• XLogP: -0.46
• TPSA: 189.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide (CID 171653827) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide is Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccc(O)c2)n[nH][n+]1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide?

The InChIKey is XROHBANSULKIRI-NGYBGAFCSA-O. The full InChI is InChI=1S/C16H15N11O3S/c1-26-8-19-22-16(26)31-7-11-12(20-25-27(11)14-13(17)23-30-24-14)15(29)21-18-6-9-3-2-4-10(28)5-9/h2-6,8H,7H2,1H3,(H4,17,21,23,28,29)/p+1/b18-6+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide has a molecular weight of 442.45 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide is sourced from PubChem (CID 171653827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).