ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate

C17H17N5O3S — CID 7160554

IUPACethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H17N5O3S/c1-2-25-14(24)8-13(23)10-26-17-15-16(18-11-19-17)22(21-20-15)9-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyBEPKGNORMRTSJV-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.88
Rot. Bonds8

About ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate

ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate (PubChem CID 7160554) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
PubChem CID7160554
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Nameethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H17N5O3S/c1-2-25-14(24)8-13(23)10-26-17-15-16(18-11-19-17)22(21-20-15)9-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyBEPKGNORMRTSJV-UHFFFAOYSA-N
XLogP1.88
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
CID 43955201
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
CID 7160765
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43955185
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675
3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
CID 4677502
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
CID 665742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate (CID 7160554) is ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate?
The InChIKey is BEPKGNORMRTSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-2-25-14(24)8-13(23)10-26-17-15-16(18-11-19-17)22(21-20-15)9-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate?
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate has a molecular weight of 371.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 7160554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).