4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

C9H14F3N3O — CID 103213659

IUPAC4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1COCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-8(2,3)15-6-13-14-7(15)4-16-5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyGNIQTMWLAHSCSK-UHFFFAOYSA-N
MW237.22 g/mol
LogP2.11
Rot. Bonds3

About 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213659) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213659
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1COCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-8(2,3)15-6-13-14-7(15)4-16-5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyGNIQTMWLAHSCSK-UHFFFAOYSA-N
XLogP2.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole 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

Ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031096
5-Methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031097
5-Propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 166500038
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 166500553
1-[(2,2-Difluorocyclopropyl)methyl]-5-(methoxymethyl)-1,2,4-triazole
CID 166825437
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
1,1,1-Trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 79789437
[4-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 81665228
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
4-(2-Methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213651
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103213652
4-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213653

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213659) is 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is CC(C)(C)n1cnnc1COCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is GNIQTMWLAHSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-8(2,3)15-6-13-14-7(15)4-16-5-9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 237.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).