1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole

C33H58N15+ — CID 159342897

IUPAC1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole
SMILESCC1=N[N+](C)=CC1C.Cc1cnn(C)c1C.Cc1ncn(C)c1C.Cc1nn(C)nc1C.Cc1nnn(C)c1C.Cc1nnn(C)c1C
InChIInChI=1S/C6H10N2.C6H11N2.C6H10N2.3C5H9N3/c1-5-6(2)8(3)4-7-5;1-5-4-8(3)7-6(5)2;1-5-4-7-8(3)6(5)2;2*1-4-5(2)8(3)7-6-4;1-4-5(2)7-8(3)6-4/h4H,1-3H3;4-5H,1-3H3;4H,1-3H3;3*1-3H3/q;+1;;;;
InChIKeyBOMYCQGVZVJTQY-UHFFFAOYSA-N
MW664.93 g/mol
LogP4.09
Rot. Bonds

About 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole

1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole (PubChem CID 159342897) has the molecular formula C33H58N15+ and a molecular weight of 664.93 g/mol. Its IUPAC name is 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole.

Molecular Properties

Compound Name1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole
PubChem CID159342897
Molecular FormulaC33H58N15+
Molecular Weight664.93 g/mol
Exact Mass664.50
IUPAC Name1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole
SMILESCC1=N[N+](C)=CC1C.Cc1cnn(C)c1C.Cc1ncn(C)c1C.Cc1nn(C)nc1C.Cc1nnn(C)c1C.Cc1nnn(C)c1C
InChIInChI=1S/C6H10N2.C6H11N2.C6H10N2.3C5H9N3/c1-5-6(2)8(3)4-7-5;1-5-4-8(3)7-6(5)2;1-5-4-7-8(3)6(5)2;2*1-4-5(2)8(3)7-6-4;1-4-5(2)7-8(3)6-4/h4H,1-3H3;4-5H,1-3H3;4H,1-3H3;3*1-3H3/q;+1;;;;
InChIKeyBOMYCQGVZVJTQY-UHFFFAOYSA-N
XLogP4.09
TPSA143.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole?
The IUPAC name of 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole (CID 159342897) is 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole.
What is the SMILES notation for 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole?
The canonical SMILES for 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole is CC1=N[N+](C)=CC1C.Cc1cnn(C)c1C.Cc1ncn(C)c1C.Cc1nn(C)nc1C.Cc1nnn(C)c1C.Cc1nnn(C)c1C.
What is the InChIKey of 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole?
The InChIKey is BOMYCQGVZVJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C6H11N2.C6H10N2.3C5H9N3/c1-5-6(2)8(3)4-7-5;1-5-4-8(3)7-6(5)2;1-5-4-7-8(3)6(5)2;2*1-4-5(2)8(3)7-6-4;1-4-5(2)7-8(3)6-4/h4H,1-3H3;4-5H,1-3H3;4H,1-3H3;3*1-3H3/q;+1;;;;.
What are the key properties of 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole?
1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole has a molecular weight of 664.93 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethylimidazole;1,4,5-trimethylpyrazole;1,3,4-trimethyl-4H-pyrazol-1-ium;bis(1,4,5-trimethyltriazole);2,4,5-trimethyltriazole is sourced from PubChem (CID 159342897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).