1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

C11H18F3N3O2 — CID 103147426

IUPAC1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCC(C)n1ncnc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-8(2)17-10(15-7-16-17)5-9(18)3-4-19-6-11(12,13)14/h7-9,18H,3-6H2,1-2H3
InChIKeyIMDWRUSZFWOTKF-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.73
Rot. Bonds7

About 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 103147426) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID103147426
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCC(C)n1ncnc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-8(2)17-10(15-7-16-17)5-9(18)3-4-19-6-11(12,13)14/h7-9,18H,3-6H2,1-2H3
InChIKeyIMDWRUSZFWOTKF-UHFFFAOYSA-N
XLogP1.73
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 103147426) is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is CC(C)n1ncnc1CC(O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is IMDWRUSZFWOTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-8(2)17-10(15-7-16-17)5-9(18)3-4-19-6-11(12,13)14/h7-9,18H,3-6H2,1-2H3.
What are the key properties of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 281.28 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).