1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

C9H11F6N3O — CID 103312559

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESCCn1ncnc1CC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N3O/c1-2-18-6(16-4-17-18)3-5(19)7(8(10,11)12)9(13,14)15/h4-5,7,19H,2-3H2,1H3
InChIKeyUSYSAAJGCJRLEC-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.94
Rot. Bonds4

About 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (PubChem CID 103312559) has the molecular formula C9H11F6N3O and a molecular weight of 291.20 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
PubChem CID103312559
Molecular FormulaC9H11F6N3O
Molecular Weight291.20 g/mol
Exact Mass291.08
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESCCn1ncnc1CC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N3O/c1-2-18-6(16-4-17-18)3-5(19)7(8(10,11)12)9(13,14)15/h4-5,7,19H,2-3H2,1H3
InChIKeyUSYSAAJGCJRLEC-UHFFFAOYSA-N
XLogP1.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol with MolForge

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Related Compounds

N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312096
3-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methoxypentan-2-ol
CID 116752758
1-[4-(difluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 115524867
4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312099
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
1-(3-aminophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 106695795
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole
CID 83141414
1-[2-(2-ethyl-1,2,4-triazol-3-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 103451871
3-propyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 115816584
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (CID 103312559) is 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is CCn1ncnc1CC(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The InChIKey is USYSAAJGCJRLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N3O/c1-2-18-6(16-4-17-18)3-5(19)7(8(10,11)12)9(13,14)15/h4-5,7,19H,2-3H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol has a molecular weight of 291.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 103312559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).