ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

C17H19N5O3S — CID 7119007

IUPACethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C17H19N5O3S/c1-4-13(17(23)25-5-2)26-16-14-15(18-10-19-16)22(21-20-14)11-6-8-12(24-3)9-7-11/h6-10,13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyHHKFVIPTHBJHOK-ZDUSSCGKSA-N
MW373.44 g/mol
LogP2.65
Rot. Bonds7

About ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (PubChem CID 7119007) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
PubChem CID7119007
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Nameethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C17H19N5O3S/c1-4-13(17(23)25-5-2)26-16-14-15(18-10-19-16)22(21-20-14)11-6-8-12(24-3)9-7-11/h6-10,13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyHHKFVIPTHBJHOK-ZDUSSCGKSA-N
XLogP2.65
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7119013
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (CID 7119007) is ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is CCOC(=O)[C@H](CC)Sc1ncnc2c1nnn2-c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The InChIKey is HHKFVIPTHBJHOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-4-13(17(23)25-5-2)26-16-14-15(18-10-19-16)22(21-20-14)11-6-8-12(24-3)9-7-11/h6-10,13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate has a molecular weight of 373.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 7119007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).