methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate

C14H15F3N4O3 — CID 167911140

IUPACmethyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate
SMILESCOC(=O)Cc1cn(Cc2nccc(OCC(F)(F)F)c2C)nn1
InChIInChI=1S/C14H15F3N4O3/c1-9-11(18-4-3-12(9)24-8-14(15,16)17)7-21-6-10(19-20-21)5-13(22)23-2/h3-4,6H,5,7-8H2,1-2H3
InChIKeyQKLCXAWLHXKBJU-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.69
Rot. Bonds6

About methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate

methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate (PubChem CID 167911140) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate
PubChem CID167911140
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Namemethyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate
SMILESCOC(=O)Cc1cn(Cc2nccc(OCC(F)(F)F)c2C)nn1
InChIInChI=1S/C14H15F3N4O3/c1-9-11(18-4-3-12(9)24-8-14(15,16)17)7-21-6-10(19-20-21)5-13(22)23-2/h3-4,6H,5,7-8H2,1-2H3
InChIKeyQKLCXAWLHXKBJU-UHFFFAOYSA-N
XLogP1.69
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate (CID 167911140) is methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate is COC(=O)Cc1cn(Cc2nccc(OCC(F)(F)F)c2C)nn1.
What is the InChIKey of methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate?
The InChIKey is QKLCXAWLHXKBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-9-11(18-4-3-12(9)24-8-14(15,16)17)7-21-6-10(19-20-21)5-13(22)23-2/h3-4,6H,5,7-8H2,1-2H3.
What are the key properties of methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate?
methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate has a molecular weight of 344.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-4-yl]acetate is sourced from PubChem (CID 167911140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).