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

C8H10ClF3N6 — CID 135699082

IUPAC3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride
SMILESCc1cc(C)[n+](-c2nnc(C(F)(F)F)n2N)[nH]1.[Cl-]
InChIInChI=1S/C8H9F3N6.ClH/c1-4-3-5(2)17(15-4)7-14-13-6(16(7)12)8(9,10)11;/h3H,12H2,1-2H3;1H
InChIKeyXBZQCDXSIWFYGU-UHFFFAOYSA-N
MW282.66 g/mol
LogP-2.76
Rot. Bonds1

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

3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride (PubChem CID 135699082) has the molecular formula C8H10ClF3N6 and a molecular weight of 282.66 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride
PubChem CID135699082
Molecular FormulaC8H10ClF3N6
Molecular Weight282.66 g/mol
Exact Mass282.06
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride
SMILESCc1cc(C)[n+](-c2nnc(C(F)(F)F)n2N)[nH]1.[Cl-]
InChIInChI=1S/C8H9F3N6.ClH/c1-4-3-5(2)17(15-4)7-14-13-6(16(7)12)8(9,10)11;/h3H,12H2,1-2H3;1H
InChIKeyXBZQCDXSIWFYGU-UHFFFAOYSA-N
XLogP-2.76
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 5-2.76
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 chloride?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride (CID 135699082) is 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride is Cc1cc(C)[n+](-c2nnc(C(F)(F)F)n2N)[nH]1.[Cl-].
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride?
The InChIKey is XBZQCDXSIWFYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6.ClH/c1-4-3-5(2)17(15-4)7-14-13-6(16(7)12)8(9,10)11;/h3H,12H2,1-2H3;1H.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride?
3-(3,5-dimethyl-1H-pyrazol-2-ium-2-yl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine chloride has a molecular weight of 282.66 g/mol, XLogP of -2.76, 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 chloride is sourced from PubChem (CID 135699082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).