3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C8H10F3N6+ — CID 135499039

IUPAC3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1cc(C)[n+](-c2nnc(C(F)(F)F)n2N)[nH]1
InChIInChI=1S/C8H9F3N6/c1-4-3-5(2)17(15-4)7-14-13-6(16(7)12)8(9,10)11/h3H,12H2,1-2H3/p+1
InChIKeyNBCLKUIOCBBJKA-UHFFFAOYSA-O
MW247.20 g/mol
LogP0.23
Rot. Bonds1

About 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 135499039) has the molecular formula C8H10F3N6+ and a molecular weight of 247.20 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID135499039
Molecular FormulaC8H10F3N6+
Molecular Weight247.20 g/mol
Exact Mass247.09
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1cc(C)[n+](-c2nnc(C(F)(F)F)n2N)[nH]1
InChIInChI=1S/C8H9F3N6/c1-4-3-5(2)17(15-4)7-14-13-6(16(7)12)8(9,10)11/h3H,12H2,1-2H3/p+1
InChIKeyNBCLKUIOCBBJKA-UHFFFAOYSA-O
XLogP0.23
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 135499039) is 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Cc1cc(C)[n+](-c2nnc(C(F)(F)F)n2N)[nH]1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is NBCLKUIOCBBJKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9F3N6/c1-4-3-5(2)17(15-4)7-14-13-6(16(7)12)8(9,10)11/h3H,12H2,1-2H3/p+1.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 247.20 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 135499039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).