2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium

C20H36N5OS+3 — CID 162058677

IUPAC2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
SMILESCc1nn(C)c(C)[n+]1C.Cc1oc(C)[n+](C)c1C.Cc1sc(C)[n+](C)c1C
InChIInChI=1S/C7H12NO.C7H12NS.C6H12N3/c2*1-5-6(2)9-7(3)8(5)4;1-5-7-9(4)6(2)8(5)3/h3*1-4H3/q3*+1
InChIKeyXKMQMPVJYOIGPP-UHFFFAOYSA-N
MW394.61 g/mol
LogP2.39
Rot. Bonds

About 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium

2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium (PubChem CID 162058677) has the molecular formula C20H36N5OS+3 and a molecular weight of 394.61 g/mol. Its IUPAC name is 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
PubChem CID162058677
Molecular FormulaC20H36N5OS+3
Molecular Weight394.61 g/mol
Exact Mass394.26
IUPAC Name2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
SMILESCc1nn(C)c(C)[n+]1C.Cc1oc(C)[n+](C)c1C.Cc1sc(C)[n+](C)c1C
InChIInChI=1S/C7H12NO.C7H12NS.C6H12N3/c2*1-5-6(2)9-7(3)8(5)4;1-5-7-9(4)6(2)8(5)3/h3*1-4H3/q3*+1
InChIKeyXKMQMPVJYOIGPP-UHFFFAOYSA-N
XLogP2.39
TPSA42.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
The IUPAC name of 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium (CID 162058677) is 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium is Cc1nn(C)c(C)[n+]1C.Cc1oc(C)[n+](C)c1C.Cc1sc(C)[n+](C)c1C.
What is the InChIKey of 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
The InChIKey is XKMQMPVJYOIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO.C7H12NS.C6H12N3/c2*1-5-6(2)9-7(3)8(5)4;1-5-7-9(4)6(2)8(5)3/h3*1-4H3/q3*+1.
What are the key properties of 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium?
2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium has a molecular weight of 394.61 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 162058677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).