1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium

C8H12F4N3+ — CID 91186237

IUPAC1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESCc1n(CCCF)nc(C(F)(F)F)[n+]1C
InChIInChI=1S/C8H12F4N3/c1-6-14(2)7(8(10,11)12)13-15(6)5-3-4-9/h3-5H2,1-2H3/q+1
InChIKeyIDXLADCCDCRUPN-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.39
Rot. Bonds3

About 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium

1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium (PubChem CID 91186237) has the molecular formula C8H12F4N3+ and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
PubChem CID91186237
Molecular FormulaC8H12F4N3+
Molecular Weight226.20 g/mol
Exact Mass226.10
IUPAC Name1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
SMILESCc1n(CCCF)nc(C(F)(F)F)[n+]1C
InChIInChI=1S/C8H12F4N3/c1-6-14(2)7(8(10,11)12)13-15(6)5-3-4-9/h3-5H2,1-2H3/q+1
InChIKeyIDXLADCCDCRUPN-UHFFFAOYSA-N
XLogP1.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-propyl-4H-1,2,4-triazole
CID 53870217
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
3,5-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-1,2,4-triazole
CID 259674
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
4-Propan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811635
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium (CID 91186237) is 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium is Cc1n(CCCF)nc(C(F)(F)F)[n+]1C.
What is the InChIKey of 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
The InChIKey is IDXLADCCDCRUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4N3/c1-6-14(2)7(8(10,11)12)13-15(6)5-3-4-9/h3-5H2,1-2H3/q+1.
What are the key properties of 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium?
1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium has a molecular weight of 226.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 91186237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).