1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol

C12H18F3N3O — CID 167992541

IUPAC1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol
SMILESCCC(Cn1cnc(C2(O)CCC2)n1)CC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-2-9(6-12(13,14)15)7-18-8-16-10(17-18)11(19)4-3-5-11/h8-9,19H,2-7H2,1H3
InChIKeyKQLZLFKYDHQBJB-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.63
Rot. Bonds5

About 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol

1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol (PubChem CID 167992541) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol
PubChem CID167992541
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol
SMILESCCC(Cn1cnc(C2(O)CCC2)n1)CC(F)(F)F
InChIInChI=1S/C12H18F3N3O/c1-2-9(6-12(13,14)15)7-18-8-16-10(17-18)11(19)4-3-5-11/h8-9,19H,2-7H2,1H3
InChIKeyKQLZLFKYDHQBJB-UHFFFAOYSA-N
XLogP2.63
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol with MolForge

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Related Compounds

3-Amino-1,1,1-trifluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 112744629
6,6,6-Trifluoro-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 113533974
6,6,6-Trifluoro-2-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-ol
CID 116535797
6,6,6-Trifluoro-2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 116535893
1-(2-Ethyl-1,2,4-triazol-3-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535917
[2-[(3,3-Difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 127004844
(2R)-2-(2-methyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 70048125
3-[1-(2-Methylpropyl)-1,2,4-triazol-3-yl]pentan-3-ol
CID 71167280
3-(1-Ethyl-1,2,4-triazol-3-yl)pentan-3-ol
CID 89334364
1-(4-Methyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 131206061
2-Methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
CID 65610124
3-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-ol
CID 65610322

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol?
The IUPAC name of 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol (CID 167992541) is 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol is CCC(Cn1cnc(C2(O)CCC2)n1)CC(F)(F)F.
What is the InChIKey of 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol?
The InChIKey is KQLZLFKYDHQBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-9(6-12(13,14)15)7-18-8-16-10(17-18)11(19)4-3-5-11/h8-9,19H,2-7H2,1H3.
What are the key properties of 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol?
1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol has a molecular weight of 277.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]cyclobutan-1-ol is sourced from PubChem (CID 167992541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).