2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide

C21H20N6O3S — CID 42248775

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C21H20N6O3S/c1-29-16-9-8-15(10-17(16)30-2)24-18(28)12-31-21-19-20(22-13-23-21)27(26-25-19)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,24,28)
InChIKeyRIAOXWMVJYTOMS-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.02
Rot. Bonds8

About 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 42248775) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID42248775
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C21H20N6O3S/c1-29-16-9-8-15(10-17(16)30-2)24-18(28)12-31-21-19-20(22-13-23-21)27(26-25-19)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,24,28)
InChIKeyRIAOXWMVJYTOMS-UHFFFAOYSA-N
XLogP3.02
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41027651
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
N-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40998314

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide (CID 42248775) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is RIAOXWMVJYTOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-29-16-9-8-15(10-17(16)30-2)24-18(28)12-31-21-19-20(22-13-23-21)27(26-25-19)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,24,28).
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 436.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 42248775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).