1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol

C11H18F3N3O — CID 116535917

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCCn1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3N3O/c1-3-17-9(15-8-16-17)7-10(2,18)5-4-6-11(12,13)14/h8,18H,3-7H2,1-2H3
InChIKeyNCGRTSVELUVGRK-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.32
Rot. Bonds6

About 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol

1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol (PubChem CID 116535917) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
PubChem CID116535917
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCCn1ncnc1CC(C)(O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3N3O/c1-3-17-9(15-8-16-17)7-10(2,18)5-4-6-11(12,13)14/h8,18H,3-7H2,1-2H3
InChIKeyNCGRTSVELUVGRK-UHFFFAOYSA-N
XLogP2.32
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol (CID 116535917) is 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol is CCn1ncnc1CC(C)(O)CCCC(F)(F)F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The InChIKey is NCGRTSVELUVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-3-17-9(15-8-16-17)7-10(2,18)5-4-6-11(12,13)14/h8,18H,3-7H2,1-2H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
1-(2-ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol has a molecular weight of 265.28 g/mol, XLogP of 2.32, 6 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)-6,6,6-trifluoro-2-methylhexan-2-ol is sourced from PubChem (CID 116535917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).