2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine

C10H12F3N6+ — CID 176791238

IUPAC2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine
SMILESNc1c[nH][n+](C2(c3nncn3CC(F)(F)F)CC2)c1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)5-18-6-15-17-8(18)9(1-2-9)19-4-7(14)3-16-19/h3-4,6H,1-2,5,14H2/p+1
InChIKeyRYCXKQLMYWOKTK-UHFFFAOYSA-O
MW273.24 g/mol
LogP0.58
Rot. Bonds3

About 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine

2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine (PubChem CID 176791238) has the molecular formula C10H12F3N6+ and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine.

Molecular Properties

Compound Name2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine
PubChem CID176791238
Molecular FormulaC10H12F3N6+
Molecular Weight273.24 g/mol
Exact Mass273.11
IUPAC Name2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine
SMILESNc1c[nH][n+](C2(c3nncn3CC(F)(F)F)CC2)c1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)5-18-6-15-17-8(18)9(1-2-9)19-4-7(14)3-16-19/h3-4,6H,1-2,5,14H2/p+1
InChIKeyRYCXKQLMYWOKTK-UHFFFAOYSA-O
XLogP0.58
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.58
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 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine?
The IUPAC name of 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine (CID 176791238) is 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine.
What is the SMILES notation for 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine?
The canonical SMILES for 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine is Nc1c[nH][n+](C2(c3nncn3CC(F)(F)F)CC2)c1.
What is the InChIKey of 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine?
The InChIKey is RYCXKQLMYWOKTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11F3N6/c11-10(12,13)5-18-6-15-17-8(18)9(1-2-9)19-4-7(14)3-16-19/h3-4,6H,1-2,5,14H2/p+1.
What are the key properties of 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine?
2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine has a molecular weight of 273.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 176791238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).