1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium

C8H13N4+ — CID 22944533

IUPAC1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium
SMILESCCn1nc(C)[n+]2c1CC(C)=N2
InChIInChI=1S/C8H13N4/c1-4-11-8-5-6(2)9-12(8)7(3)10-11/h4-5H2,1-3H3/q+1
InChIKeyRUVSVUPKGONRCJ-UHFFFAOYSA-N
MW165.22 g/mol
LogP0.28
Rot. Bonds1

About 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium

1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium (PubChem CID 22944533) has the molecular formula C8H13N4+ and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium
PubChem CID22944533
Molecular FormulaC8H13N4+
Molecular Weight165.22 g/mol
Exact Mass165.11
IUPAC Name1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium
SMILESCCn1nc(C)[n+]2c1CC(C)=N2
InChIInChI=1S/C8H13N4/c1-4-11-8-5-6(2)9-12(8)7(3)10-11/h4-5H2,1-3H3/q+1
InChIKeyRUVSVUPKGONRCJ-UHFFFAOYSA-N
XLogP0.28
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-1,2,4-triazole, 5-methyl-1-(1-pyrrolidinylmethyl)-
CID 638978
3-Methyl-1-pyrrolidin-1-ylmethyl-1h-[1,2,4]triazole
CID 5101574
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
5-(1-Fluorocyclopropyl)-3-methyl-1-propan-2-yl-1,2,4-triazole
CID 146511988
1-Ethyl-5-(1-fluorocyclopropyl)-3-methyl-1,2,4-triazole
CID 146512182
1-Ethyl-3-(1-fluorocyclopropyl)-5-methyl-1,2,4-triazole
CID 146512193
3-Fluoro-1,5-di(propan-2-yl)-1,2,4-triazole
CID 176773800
5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
CID 165416160
1-(3-Fluoropropyl)-3,5-dimethyl-1,2,4-triazole
CID 130636621
1-(2-Fluorobutyl)-3,5-dimethyl-1,2,4-triazole
CID 130703061
(7R)-7-fluoro-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577328
1-Butyl-5-methyl-1,2,4-triazole
CID 3729273

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium?
The IUPAC name of 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium (CID 22944533) is 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium is CCn1nc(C)[n+]2c1CC(C)=N2.
What is the InChIKey of 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium?
The InChIKey is RUVSVUPKGONRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N4/c1-4-11-8-5-6(2)9-12(8)7(3)10-11/h4-5H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium?
1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium has a molecular weight of 165.22 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 22944533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).