Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium

C₆₈H₁₀₀N₁₆OS+4 — CID 157436541

About Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium

Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium (PubChem CID 157436541) has the molecular formula C₆₈H₁₀₀N₁₆OS+4 and a molecular weight of 1189.73 g/mol. Its IUPAC name is ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium
• PubChem CID: 157436541
• Molecular Formula: C₆₈H₁₀₀N₁₆OS+4
• Molecular Weight: 1189.73 g/mol
• Exact Mass: 1188.80
• IUPAC Name: ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium
• SMILES: CC.CC.CC.CC.CC.CC.Cc1cc2c(cc1-c1n(C)nc(C)[n+]1C)oc1ccccc12.Cc1cc2c(cc1-c1n(C)nc(C)[n+]1C)sc1ccccc12.Cc1cncnc1-c1n(C)nc(C)[n+]1C.Cc1ncncc1-c1n(C)nc(C)[n+]1C
• InChI: InChI=1S/C18H18N3O.C18H18N3S.2C10H14N5.6C2H6/c2*1-11-9-15-13-7-5-6-8-16(13)22-17(15)10-14(11)18-20(3)12(2)19-21(18)4;1-7-9(5-11-6-12-7)10-14(3)8(2)13-15(10)4;1-7-5-11-6-12-9(7)10-14(3)8(2)13-15(10)4;6*1-2/h2*5-10H,1-4H3;2*5-6H,1-4H3;6*1-2H3/q4*+1
• InChIKey: XQRKGILTCUQTJE-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 151.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.73
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium?

The IUPAC name of Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium (CID 157436541) is ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium.

What is the SMILES notation for Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium?

The canonical SMILES for Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium is CC.CC.CC.CC.CC.CC.Cc1cc2c(cc1-c1n(C)nc(C)[n+]1C)oc1ccccc12.Cc1cc2c(cc1-c1n(C)nc(C)[n+]1C)sc1ccccc12.Cc1cncnc1-c1n(C)nc(C)[n+]1C.Cc1ncncc1-c1n(C)nc(C)[n+]1C.

What is the InChIKey of Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium?

The InChIKey is XQRKGILTCUQTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O.C18H18N3S.2C10H14N5.6C2H6/c2*1-11-9-15-13-7-5-6-8-16(13)22-17(15)10-14(11)18-20(3)12(2)19-21(18)4;1-7-9(5-11-6-12-7)10-14(3)8(2)13-15(10)4;1-7-5-11-6-12-9(7)10-14(3)8(2)13-15(10)4;6*1-2/h2*5-10H,1-4H3;2*5-6H,1-4H3;6*1-2H3/q4*+1;;;;;;.

What are the key properties of Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium?

Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium has a molecular weight of 1189.73 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;4-methyl-5-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;5-methyl-4-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyrimidine;1,3,4-trimethyl-5-(2-methyldibenzofuran-3-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(2-methyldibenzothiophen-3-yl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 157436541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157436541 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.