tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium

C27H48N9+ — CID 160524229

IUPACtris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium
SMILESCc1c(C)[n+](C)nn1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C
InChIInChI=1S/3C7H12N2.C6H12N3/c3*1-5-6(2)8-9(4)7(5)3;1-5-6(2)9(4)7-8(5)3/h4*1-4H3/q;;;+1
InChIKeyQFLUCLPRSBGQQN-UHFFFAOYSA-N
MW498.74 g/mol
LogP3.90
Rot. Bonds

About tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium

tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium (PubChem CID 160524229) has the molecular formula C27H48N9+ and a molecular weight of 498.74 g/mol. Its IUPAC name is tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium.

Molecular Properties

Compound Nametris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium
PubChem CID160524229
Molecular FormulaC27H48N9+
Molecular Weight498.74 g/mol
Exact Mass498.40
IUPAC Nametris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium
SMILESCc1c(C)[n+](C)nn1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C
InChIInChI=1S/3C7H12N2.C6H12N3/c3*1-5-6(2)8-9(4)7(5)3;1-5-6(2)9(4)7-8(5)3/h4*1-4H3/q;;;+1
InChIKeyQFLUCLPRSBGQQN-UHFFFAOYSA-N
XLogP3.90
TPSA75.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium?
The IUPAC name of tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium (CID 160524229) is tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium.
What is the SMILES notation for tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium?
The canonical SMILES for tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium is Cc1c(C)[n+](C)nn1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.
What is the InChIKey of tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium?
The InChIKey is QFLUCLPRSBGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H12N2.C6H12N3/c3*1-5-6(2)8-9(4)7(5)3;1-5-6(2)9(4)7-8(5)3/h4*1-4H3/q;;;+1.
What are the key properties of tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium?
tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium has a molecular weight of 498.74 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3,4,5-tetramethylpyrazole);1,3,4,5-tetramethyltriazol-1-ium is sourced from PubChem (CID 160524229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).