methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate

C14H10F3N5O4 — CID 7476151

IUPACmethyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C14H10F3N5O4/c1-25-10(23)6-21-7-18-12-11(13(21)24)19-20-22(12)8-2-4-9(5-3-8)26-14(15,16)17/h2-5,7H,6H2,1H3
InChIKeyUARRUKUYHAYPMG-UHFFFAOYSA-N
MW369.26 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate

methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate (PubChem CID 7476151) has the molecular formula C14H10F3N5O4 and a molecular weight of 369.26 g/mol. Its IUPAC name is methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
PubChem CID7476151
Molecular FormulaC14H10F3N5O4
Molecular Weight369.26 g/mol
Exact Mass369.07
IUPAC Namemethyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C14H10F3N5O4/c1-25-10(23)6-21-7-18-12-11(13(21)24)19-20-22(12)8-2-4-9(5-3-8)26-14(15,16)17/h2-5,7H,6H2,1H3
InChIKeyUARRUKUYHAYPMG-UHFFFAOYSA-N
XLogP1.05
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935916
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865166
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20869733
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
N-(2,3-dimethylphenyl)-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869729
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51981520

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate (CID 7476151) is methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate is COC(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate?
The InChIKey is UARRUKUYHAYPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O4/c1-25-10(23)6-21-7-18-12-11(13(21)24)19-20-22(12)8-2-4-9(5-3-8)26-14(15,16)17/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate?
methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate has a molecular weight of 369.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 7476151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).