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

C16H14F3N5O3 — CID 139369652

IUPACmethyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cc2c(C)nc3ncnn3c2N)ccc1OC(F)(F)F
InChIInChI=1S/C16H14F3N5O3/c1-8-10(13(20)24-15(23-8)21-7-22-24)5-9-3-4-12(27-16(17,18)19)11(6-9)14(25)26-2/h3-4,6-7H,5,20H2,1-2H3
InChIKeyWLNVEWBZHHNCQT-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.29
Rot. Bonds4

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

methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate (PubChem CID 139369652) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate
PubChem CID139369652
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC Namemethyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cc2c(C)nc3ncnn3c2N)ccc1OC(F)(F)F
InChIInChI=1S/C16H14F3N5O3/c1-8-10(13(20)24-15(23-8)21-7-22-24)5-9-3-4-12(27-16(17,18)19)11(6-9)14(25)26-2/h3-4,6-7H,5,20H2,1-2H3
InChIKeyWLNVEWBZHHNCQT-UHFFFAOYSA-N
XLogP2.29
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 118471355
US11583532, Example 7.2
CID 155792423
US11583532, Example 7.5
CID 155792457
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905229
6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905230
6-(4-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905234
US11186582, Example 511
CID 118470852
US11186582, Example 342
CID 118479728
US10399989, Example 13
CID 126717873
US10399989, Example 65
CID 126717908
US10399989, Example 90
CID 126717938
US10399989, Example 93
CID 126717950

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-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate (CID 139369652) is methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)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-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate is COC(=O)c1cc(Cc2c(C)nc3ncnn3c2N)ccc1OC(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-(trifluoromethoxy)benzoate?
The InChIKey is WLNVEWBZHHNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3/c1-8-10(13(20)24-15(23-8)21-7-22-24)5-9-3-4-12(27-16(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-(trifluoromethoxy)benzoate?
methyl 5-[(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-2-(trifluoromethoxy)benzoate has a molecular weight of 381.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethoxy)benzoate is sourced from PubChem (CID 139369652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).