1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium

C8H15N6+ — CID 162078947

IUPAC1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium
SMILESCC1C=[N+](C)N=N1.Cc1cn(C)nn1
InChIInChI=1S/C4H8N3.C4H7N3/c2*1-4-3-7(2)6-5-4/h3-4H,1-2H3;3H,1-2H3/q+1;
InChIKeyVCADOFXQNMZELC-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.59
Rot. Bonds

About 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium

1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium (PubChem CID 162078947) has the molecular formula C8H15N6+ and a molecular weight of 195.25 g/mol. Its IUPAC name is 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium.

Molecular Properties

Compound Name1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium
PubChem CID162078947
Molecular FormulaC8H15N6+
Molecular Weight195.25 g/mol
Exact Mass195.14
IUPAC Name1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium
SMILESCC1C=[N+](C)N=N1.Cc1cn(C)nn1
InChIInChI=1S/C4H8N3.C4H7N3/c2*1-4-3-7(2)6-5-4/h3-4H,1-2H3;3H,1-2H3/q+1;
InChIKeyVCADOFXQNMZELC-UHFFFAOYSA-N
XLogP0.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyltriazole;methylcyclobutane
CID 143598410
1,4-dimethyltriazole;1-methyl-4-[(1-methyltriazol-4-yl)methyl]triazole
CID 167563396
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
CID 157331697
4-methyl-1-(2-methylcyclopropyl)triazole
CID 170086672
4-methyl-1-propyltriazole
CID 59256869
1,5-dimethyltetrazole;1,4-dimethyltriazole;1-methyltetrazole;1-methyltriazole
CID 165059176
1,4-dimethyltriazole;3,4-dimethyl-1,2,4-triazole;1-methyltetrazole;1-methyltriazole
CID 165004783
azane;4-bromo-1-methyltriazole
CID 146597860
2-(4-methyltriazol-1-yl)ethanol
CID 66634666
1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium
CID 118390204
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188
3-methyl-N-[(1-methyltriazol-4-yl)methyl]cyclobutan-1-amine
CID 115671466

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium?
The IUPAC name of 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium (CID 162078947) is 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium.
What is the SMILES notation for 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium?
The canonical SMILES for 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium is CC1C=[N+](C)N=N1.Cc1cn(C)nn1.
What is the InChIKey of 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium?
The InChIKey is VCADOFXQNMZELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N3.C4H7N3/c2*1-4-3-7(2)6-5-4/h3-4H,1-2H3;3H,1-2H3/q+1;.
What are the key properties of 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium?
1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium has a molecular weight of 195.25 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyltriazole;1,4-dimethyl-4H-triazol-1-ium is sourced from PubChem (CID 162078947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).