3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C12H20F3N5 — CID 91780298

IUPAC3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN(C)CC(F)(F)F)nnc1C1CC(N)C1
InChIInChI=1S/C12H20F3N5/c1-3-20-10(6-19(2)7-12(13,14)15)17-18-11(20)8-4-9(16)5-8/h8-9H,3-7,16H2,1-2H3
InChIKeyMLQMYRPAFBQSCY-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.50
Rot. Bonds5

About 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91780298) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91780298
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC Name3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN(C)CC(F)(F)F)nnc1C1CC(N)C1
InChIInChI=1S/C12H20F3N5/c1-3-20-10(6-19(2)7-12(13,14)15)17-18-11(20)8-4-9(16)5-8/h8-9H,3-7,16H2,1-2H3
InChIKeyMLQMYRPAFBQSCY-UHFFFAOYSA-N
XLogP1.50
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91780298) is 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN(C)CC(F)(F)F)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is MLQMYRPAFBQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c1-3-20-10(6-19(2)7-12(13,14)15)17-18-11(20)8-4-9(16)5-8/h8-9H,3-7,16H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91780298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).