4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C19H18N8O4S2 — CID 16658861

About 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 16658861) has the molecular formula C19H18N8O4S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 16658861
• Molecular Formula: C19H18N8O4S2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.09
• IUPAC Name: 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(CSc3nccc(C)n3)n2N)cc1
• InChI: InChI=1S/C19H18N8O4S2/c1-11-7-8-21-18(22-11)32-10-15-23-24-19(26(15)20)33-9-14(28)16-17(29)31-25-27(16)12-3-5-13(30-2)6-4-12/h3-8H,9-10,20H2,1-2H3
• InChIKey: ACTXIIBZFLRGIV-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 161.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 16658861) is 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(CSc3nccc(C)n3)n2N)cc1.

What is the InChIKey of 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is ACTXIIBZFLRGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O4S2/c1-11-7-8-21-18(22-11)32-10-15-23-24-19(26(15)20)33-9-14(28)16-17(29)31-25-27(16)12-3-5-13(30-2)6-4-12/h3-8H,9-10,20H2,1-2H3.

What are the key properties of 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 486.54 g/mol, XLogP of 0.70, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-amino-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 16658861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).