3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol

C15H27F3N3O+ — CID 102355305

IUPAC3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESCCCCCCCCCCn1c[n+](CC(O)C(F)(F)F)cn1
InChIInChI=1S/C15H27F3N3O/c1-2-3-4-5-6-7-8-9-10-21-13-20(12-19-21)11-14(22)15(16,17)18/h12-14,22H,2-11H2,1H3/q+1
InChIKeyGQMAZQSWHVTDGT-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.23
Rot. Bonds11

About 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol

3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 102355305) has the molecular formula C15H27F3N3O+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID102355305
Molecular FormulaC15H27F3N3O+
Molecular Weight322.39 g/mol
Exact Mass322.21
IUPAC Name3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESCCCCCCCCCCn1c[n+](CC(O)C(F)(F)F)cn1
InChIInChI=1S/C15H27F3N3O/c1-2-3-4-5-6-7-8-9-10-21-13-20(12-19-21)11-14(22)15(16,17)18/h12-14,22H,2-11H2,1H3/q+1
InChIKeyGQMAZQSWHVTDGT-UHFFFAOYSA-N
XLogP3.23
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 10908041
1-octyl-1,2,4-triazol-4-ium-4-amine
CID 102465882
4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156599995
4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109962
2,2,2-trifluoro-1-(1-pentylpyrazol-4-yl)ethanol
CID 134509611
1-butyl-4-methyl-1,2,4-triazol-4-ium;trifluoromethanesulfonate
CID 71663910
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
4-(1-butyl-1,2,4-triazol-4-ium-4-yl)butane-1-sulfonic acid
CID 102355302
4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109968
1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91809619
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418

Frequently Asked Questions

What is the IUPAC name of 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol (CID 102355305) is 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol is CCCCCCCCCCn1c[n+](CC(O)C(F)(F)F)cn1.
What is the InChIKey of 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is GQMAZQSWHVTDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N3O/c1-2-3-4-5-6-7-8-9-10-21-13-20(12-19-21)11-14(22)15(16,17)18/h12-14,22H,2-11H2,1H3/q+1.
What are the key properties of 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol?
3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 322.39 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 102355305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).