(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium

C20H24N5OS+ — CID 9331284

About (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium

(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium (PubChem CID 9331284) has the molecular formula C20H24N5OS+ and a molecular weight of 382.51 g/mol. Its IUPAC name is (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium.

Molecular Properties

• Compound Name: (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
• PubChem CID: 9331284
• Molecular Formula: C20H24N5OS+
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.17
• IUPAC Name: (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
• SMILES: CCc1oc2ccccc2c1C[NH+](C)Cn1c(=S)nc2nc(C)cc(C)n21
• InChI: InChI=1S/C20H23N5OS/c1-5-17-16(15-8-6-7-9-18(15)26-17)11-23(4)12-24-20(27)22-19-21-13(2)10-14(3)25(19)24/h6-10H,5,11-12H2,1-4H3/p+1
• InChIKey: JRZZMXMTSRTDJS-UHFFFAOYSA-O
• XLogP: 2.86
• TPSA: 52.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?

The IUPAC name of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium (CID 9331284) is (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium.

What is the SMILES notation for (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?

The canonical SMILES for (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium is CCc1oc2ccccc2c1C[NH+](C)Cn1c(=S)nc2nc(C)cc(C)n21.

What is the InChIKey of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?

The InChIKey is JRZZMXMTSRTDJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5OS/c1-5-17-16(15-8-6-7-9-18(15)26-17)11-23(4)12-24-20(27)22-19-21-13(2)10-14(3)25(19)24/h6-10H,5,11-12H2,1-4H3/p+1.

What are the key properties of (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?

(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium has a molecular weight of 382.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium is sourced from PubChem (CID 9331284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).