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

C10H13F4N6+ — CID 176791271

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

5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine (PubChem CID 176791271) has the molecular formula C10H13F4N6+ and a molecular weight of 293.25 g/mol. Its IUPAC name is 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine.

Molecular Properties

• Compound Name: 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine
• PubChem CID: 176791271
• Molecular Formula: C10H13F4N6+
• Molecular Weight: 293.25 g/mol
• Exact Mass: 293.11
• IUPAC Name: 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine
• SMILES: CC[C@H](c1nncn1CC(F)(F)F)[n+]1cc(N)c(F)[nH]1
• InChI: InChI=1S/C10H12F4N6/c1-2-7(20-3-6(15)8(11)18-20)9-17-16-5-19(9)4-10(12,13)14/h3,5,7H,2,4,15H2,1H3/p+1/t7-/m1/s1
• InChIKey: SLIFWJFSLMKYDF-SSDOTTSWSA-O
• XLogP: 1.18
• TPSA: 76.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.25
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine?

The IUPAC name of 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine (CID 176791271) is 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine.

What is the SMILES notation for 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine?

The canonical SMILES for 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine is CC[C@H](c1nncn1CC(F)(F)F)[n+]1cc(N)c(F)[nH]1.

What is the InChIKey of 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine?

The InChIKey is SLIFWJFSLMKYDF-SSDOTTSWSA-O. The full InChI is InChI=1S/C10H12F4N6/c1-2-7(20-3-6(15)8(11)18-20)9-17-16-5-19(9)4-10(12,13)14/h3,5,7H,2,4,15H2,1H3/p+1/t7-/m1/s1.

What are the key properties of 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine?

5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine has a molecular weight of 293.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 176791271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).