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

C15H15N5O2S — CID 43955201

IUPACmethyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C15H15N5O2S/c1-10(15(21)22-2)23-14-12-13(16-9-17-14)20(19-18-12)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeySHJVBDHJTQRSHC-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.92
Rot. Bonds5

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

methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate (PubChem CID 43955201) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
PubChem CID43955201
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C15H15N5O2S/c1-10(15(21)22-2)23-14-12-13(16-9-17-14)20(19-18-12)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeySHJVBDHJTQRSHC-UHFFFAOYSA-N
XLogP1.92
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160726
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955231
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
CID 7160687
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate (CID 43955201) is methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate is COC(=O)C(C)Sc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate?
The InChIKey is SHJVBDHJTQRSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-10(15(21)22-2)23-14-12-13(16-9-17-14)20(19-18-12)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate?
methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate has a molecular weight of 329.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate is sourced from PubChem (CID 43955201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).