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

C20H17FN6OS — CID 7118771

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN6OS/c21-16-8-6-14(7-9-16)10-22-17(28)12-29-20-18-19(23-13-24-20)27(26-25-18)11-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,22,28)
InChIKeyVGOGROSKPPDHLQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.82
Rot. Bonds7

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

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7118771) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7118771
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN6OS/c21-16-8-6-14(7-9-16)10-22-17(28)12-29-20-18-19(23-13-24-20)27(26-25-18)11-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,22,28)
InChIKeyVGOGROSKPPDHLQ-UHFFFAOYSA-N
XLogP2.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554449
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7118755
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832730
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43955185
3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141296
N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554524
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 7118771) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1ncnc2c1nnn2Cc1ccccc1)NCc1ccc(F)cc1.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VGOGROSKPPDHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c21-16-8-6-14(7-9-16)10-22-17(28)12-29-20-18-19(23-13-24-20)27(26-25-18)11-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,22,28).
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7118771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).