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

C9H12F3N6+ — CID 176791239

IUPAC2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
SMILESC[C@@H](c1nncn1CC(F)(F)F)[n+]1cc(N)c[nH]1
InChIInChI=1S/C9H11F3N6/c1-6(18-3-7(13)2-15-18)8-16-14-5-17(8)4-9(10,11)12/h2-3,5-6H,4,13H2,1H3/p+1/t6-/m0/s1
InChIKeyNMJMEFSHBTZPTM-LURJTMIESA-O
MW261.23 g/mol
LogP0.65
Rot. Bonds3

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

2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine (PubChem CID 176791239) has the molecular formula C9H12F3N6+ and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
PubChem CID176791239
Molecular FormulaC9H12F3N6+
Molecular Weight261.23 g/mol
Exact Mass261.11
IUPAC Name2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
SMILESC[C@@H](c1nncn1CC(F)(F)F)[n+]1cc(N)c[nH]1
InChIInChI=1S/C9H11F3N6/c1-6(18-3-7(13)2-15-18)8-16-14-5-17(8)4-9(10,11)12/h2-3,5-6H,4,13H2,1H3/p+1/t6-/m0/s1
InChIKeyNMJMEFSHBTZPTM-LURJTMIESA-O
XLogP0.65
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.65
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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Related Compounds

N-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine
CID 129620647
N,1-dimethyl-N-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrazol-4-amine
CID 132361520
2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1H-pyrazol-2-ium-4-amine
CID 169172581
3-Fluoro-1-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]pyrazol-4-amine
CID 169172657
1-[(1R)-1-[4-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]ethyl]pyrazol-4-amine
CID 169172677
1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-amine
CID 170239400
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
2-[1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclopropyl]-1H-pyrazol-2-ium-4-amine
CID 176791238
5-fluoro-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-1H-pyrazol-2-ium-4-amine
CID 176791246
2-[(1R)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine
CID 176791264
2-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-5-fluoro-1H-pyrazol-2-ium-4-amine
CID 176791266
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine?
The IUPAC name of 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine (CID 176791239) is 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine.
What is the SMILES notation for 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine?
The canonical SMILES for 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine is C[C@@H](c1nncn1CC(F)(F)F)[n+]1cc(N)c[nH]1.
What is the InChIKey of 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine?
The InChIKey is NMJMEFSHBTZPTM-LURJTMIESA-O. The full InChI is InChI=1S/C9H11F3N6/c1-6(18-3-7(13)2-15-18)8-16-14-5-17(8)4-9(10,11)12/h2-3,5-6H,4,13H2,1H3/p+1/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine?
2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine has a molecular weight of 261.23 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrazol-2-ium-4-amine is sourced from PubChem (CID 176791239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).