4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

C8H12F3N3O — CID 103213653

IUPAC4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)n1cnnc1COCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-6(2)14-5-12-13-7(14)3-15-4-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeySDNLLFFKEZGZFF-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.94
Rot. Bonds4

About 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213653) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213653
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)n1cnnc1COCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-6(2)14-5-12-13-7(14)3-15-4-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeySDNLLFFKEZGZFF-UHFFFAOYSA-N
XLogP1.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665545
4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
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-[(2S)-3-methoxybutan-2-yl]-3-(trifluoromethyl)-1,2,4-triazole
CID 173929904
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55201137
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 62117713
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 62118452

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213653) is 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is CC(C)n1cnnc1COCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is SDNLLFFKEZGZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-6(2)14-5-12-13-7(14)3-15-4-8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 223.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).