methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate

C16H14F3N5O2 — CID 155792423

IUPACmethyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cc2c(C)nc3ncnn3c2N)ccc1C(F)(F)F
InChIInChI=1S/C16H14F3N5O2/c1-8-10(13(20)24-15(23-8)21-7-22-24)5-9-3-4-12(16(17,18)19)11(6-9)14(25)26-2/h3-4,6-7H,5,20H2,1-2H3
InChIKeyREMZTIDMCWCBAG-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.41
Rot. Bonds3

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

methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate (PubChem CID 155792423) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate
PubChem CID155792423
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Namemethyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cc2c(C)nc3ncnn3c2N)ccc1C(F)(F)F
InChIInChI=1S/C16H14F3N5O2/c1-8-10(13(20)24-15(23-8)21-7-22-24)5-9-3-4-12(16(17,18)19)11(6-9)14(25)26-2/h3-4,6-7H,5,20H2,1-2H3
InChIKeyREMZTIDMCWCBAG-UHFFFAOYSA-N
XLogP2.41
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate (CID 155792423) is methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate is COC(=O)c1cc(Cc2c(C)nc3ncnn3c2N)ccc1C(F)(F)F.
What is the InChIKey of methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate?
The InChIKey is REMZTIDMCWCBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c1-8-10(13(20)24-15(23-8)21-7-22-24)5-9-3-4-12(16(17,18)19)11(6-9)14(25)26-2/h3-4,6-7H,5,20H2,1-2H3.
What are the key properties of methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate?
methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate has a molecular weight of 365.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 155792423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).