2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine

C10H11F6N6+ — CID 176791229

IUPAC2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
SMILESNc1c[n+]([C@@H](CC(F)F)c2nncn2CC(F)(F)F)[nH]c1F
InChIInChI=1S/C10H10F6N6/c11-7(12)1-6(22-2-5(17)8(13)20-22)9-19-18-4-21(9)3-10(14,15)16/h2,4,6-7H,1,3,17H2/p+1/t6-/m0/s1
InChIKeyYZZFYMQNHVVUMC-LURJTMIESA-O
MW329.23 g/mol
LogP1.42
Rot. Bonds5

About 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine

2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine (PubChem CID 176791229) has the molecular formula C10H11F6N6+ and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine.

Molecular Properties

Compound Name2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
PubChem CID176791229
Molecular FormulaC10H11F6N6+
Molecular Weight329.23 g/mol
Exact Mass329.09
IUPAC Name2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
SMILESNc1c[n+]([C@@H](CC(F)F)c2nncn2CC(F)(F)F)[nH]c1F
InChIInChI=1S/C10H10F6N6/c11-7(12)1-6(22-2-5(17)8(13)20-22)9-19-18-4-21(9)3-10(14,15)16/h2,4,6-7H,1,3,17H2/p+1/t6-/m0/s1
InChIKeyYZZFYMQNHVVUMC-LURJTMIESA-O
XLogP1.42
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 51.42
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-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
The IUPAC name of 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine (CID 176791229) is 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine.
What is the SMILES notation for 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
The canonical SMILES for 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine is Nc1c[n+]([C@@H](CC(F)F)c2nncn2CC(F)(F)F)[nH]c1F.
What is the InChIKey of 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
The InChIKey is YZZFYMQNHVVUMC-LURJTMIESA-O. The full InChI is InChI=1S/C10H10F6N6/c11-7(12)1-6(22-2-5(17)8(13)20-22)9-19-18-4-21(9)3-10(14,15)16/h2,4,6-7H,1,3,17H2/p+1/t6-/m0/s1.
What are the key properties of 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine?
2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine has a molecular weight of 329.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-5-fluoro-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 176791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).