1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol

C12H20F3N3O2 — CID 103147485

IUPAC1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O2/c1-9(2)6-18-11(16-8-17-18)5-10(19)3-4-20-7-12(13,14)15/h8-10,19H,3-7H2,1-2H3
InChIKeyWEZUXEDBQGUQLX-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.81
Rot. Bonds8

About 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 103147485) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID103147485
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O2/c1-9(2)6-18-11(16-8-17-18)5-10(19)3-4-20-7-12(13,14)15/h8-10,19H,3-7H2,1-2H3
InChIKeyWEZUXEDBQGUQLX-UHFFFAOYSA-N
XLogP1.81
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methoxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 103027585
4-Methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 103027589
4-Methoxy-4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-ol
CID 103027591
1-(2-Ethyl-1,2,4-triazol-3-yl)-4-methoxy-4-methylpentan-2-ol
CID 103027597
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-ol
CID 65605004
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-ol
CID 65605005
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
CID 65605204
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 65605205
1,1,1-Trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
CID 65606411
1,1,1-Trifluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 65606412
5,5,5-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79952884
1-(2-Ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol
CID 79952998

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 103147485) is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol is CC(C)Cn1ncnc1CC(O)CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is WEZUXEDBQGUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-9(2)6-18-11(16-8-17-18)5-10(19)3-4-20-7-12(13,14)15/h8-10,19H,3-7H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 295.31 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).