[2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C18H18F3N5O2 — CID 7734723

IUPAC[2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c1-10-13(11(2)26-17(23-10)24-16(22)25-26)7-8-15(27)28-9-12-5-3-4-6-14(12)18(19,20)21/h3-6H,7-9H2,1-2H3,(H2,22,25)
InChIKeyCTALJLZDEDWCGA-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.02
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734723) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID7734723
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c1-10-13(11(2)26-17(23-10)24-16(22)25-26)7-8-15(27)28-9-12-5-3-4-6-14(12)18(19,20)21/h3-6H,7-9H2,1-2H3,(H2,22,25)
InChIKeyCTALJLZDEDWCGA-UHFFFAOYSA-N
XLogP3.02
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734723) is [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is CTALJLZDEDWCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10-13(11(2)26-17(23-10)24-16(22)25-26)7-8-15(27)28-9-12-5-3-4-6-14(12)18(19,20)21/h3-6H,7-9H2,1-2H3,(H2,22,25).
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 393.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).