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

C81H121N20OS+5 — CID 158245858

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

ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium (PubChem CID 158245858) has the molecular formula C81H121N20OS+5 and a molecular weight of 1423.06 g/mol. Its IUPAC name is ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium
• PubChem CID: 158245858
• Molecular Formula: C81H121N20OS+5
• Molecular Weight: 1423.06 g/mol
• Exact Mass: 1421.97
• IUPAC Name: ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC.Cc1cc2oc3ccccc3c2cc1-c1n(C)nc(C)[n+]1C.Cc1cc2sc3ccccc3c2cc1-c1n(C)nc(C)[n+]1C.Cc1cncnc1-c1n(C)nc(C)[n+]1C.Cc1ncccc1-c1n(C)nc(C)[n+]1C.Cc1ncncc1-c1n(C)nc(C)[n+]1C
• InChI: InChI=1S/C18H18N3O.C18H18N3S.C11H15N4.2C10H14N5.7C2H6/c2*1-11-9-17-15(13-7-5-6-8-16(13)22-17)10-14(11)18-20(3)12(2)19-21(18)4;1-8-10(6-5-7-12-8)11-14(3)9(2)13-15(11)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;7*1-2/h2*5-10H,1-4H3;5-7H,1-4H3;2*5-6H,1-4H3;7*1-2H3/q5*+1
• InChIKey: XOIAVDMSDCLXQK-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 186.09 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.06
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium (CID 158245858) is ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium.

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

The canonical SMILES for ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium is CC.CC.CC.CC.CC.CC.CC.Cc1cc2oc3ccccc3c2cc1-c1n(C)nc(C)[n+]1C.Cc1cc2sc3ccccc3c2cc1-c1n(C)nc(C)[n+]1C.Cc1cncnc1-c1n(C)nc(C)[n+]1C.Cc1ncccc1-c1n(C)nc(C)[n+]1C.Cc1ncncc1-c1n(C)nc(C)[n+]1C.

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

The InChIKey is XOIAVDMSDCLXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3O.C18H18N3S.C11H15N4.2C10H14N5.7C2H6/c2*1-11-9-17-15(13-7-5-6-8-16(13)22-17)10-14(11)18-20(3)12(2)19-21(18)4;1-8-10(6-5-7-12-8)11-14(3)9(2)13-15(11)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;7*1-2/h2*5-10H,1-4H3;5-7H,1-4H3;2*5-6H,1-4H3;7*1-2H3/q5*+1;;;;;;;.

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

ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium has a molecular weight of 1423.06 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methyl-3-(2,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)pyridine;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-(3-methyldibenzofuran-2-yl)-1,2,4-triazol-4-ium;1,3,4-trimethyl-5-(3-methyldibenzothiophen-2-yl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 158245858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).