ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole

C8H14F3N3O — CID 157031096

IUPACethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
SMILESCC.Cc1ncnn1CCOC(F)(F)F
InChIInChI=1S/C6H8F3N3O.C2H6/c1-5-10-4-11-12(5)2-3-13-6(7,8)9;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyWTGXJQUIBSTAKV-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.15
Rot. Bonds3

About ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole

ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole (PubChem CID 157031096) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
PubChem CID157031096
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Nameethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
SMILESCC.Cc1ncnn1CCOC(F)(F)F
InChIInChI=1S/C6H8F3N3O.C2H6/c1-5-10-4-11-12(5)2-3-13-6(7,8)9;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyWTGXJQUIBSTAKV-UHFFFAOYSA-N
XLogP2.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole (CID 157031096) is ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole is CC.Cc1ncnn1CCOC(F)(F)F.
What is the InChIKey of ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The InChIKey is WTGXJQUIBSTAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O.C2H6/c1-5-10-4-11-12(5)2-3-13-6(7,8)9;1-2/h4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole has a molecular weight of 225.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 157031096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).