methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate

C15H15N5O2S — CID 43955252

IUPACmethyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(C)cc1
InChIInChI=1S/C15H15N5O2S/c1-9-4-6-11(7-5-9)20-13-12(18-19-20)14(17-8-16-13)23-10(2)15(21)22-3/h4-8,10H,1-3H3
InChIKeyJOYWJFWUHFMQJG-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate

methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (PubChem CID 43955252) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
PubChem CID43955252
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(C)cc1
InChIInChI=1S/C15H15N5O2S/c1-9-4-6-11(7-5-9)20-13-12(18-19-20)14(17-8-16-13)23-10(2)15(21)22-3/h4-8,10H,1-3H3
InChIKeyJOYWJFWUHFMQJG-UHFFFAOYSA-N
XLogP2.17
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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]sulfanylpropanoate
CID 7163422
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
CID 43955201
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
ethyl 2-[[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 16813466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (CID 43955252) is methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is COC(=O)C(C)Sc1ncnc2c1nnn2-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The InChIKey is JOYWJFWUHFMQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-9-4-6-11(7-5-9)20-13-12(18-19-20)14(17-8-16-13)23-10(2)15(21)22-3/h4-8,10H,1-3H3.
What are the key properties of methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate has a molecular weight of 329.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 43955252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).