methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate

C21H17FN6O3S — CID 18554387

IUPACmethyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN6O3S/c1-31-21(30)14-4-8-16(9-5-14)25-17(29)11-32-20-18-19(23-12-24-20)28(27-26-18)10-13-2-6-15(22)7-3-13/h2-9,12H,10-11H2,1H3,(H,25,29)
InChIKeyYZKRMBBAXRALOI-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.93
Rot. Bonds7

About methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate (PubChem CID 18554387) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
PubChem CID18554387
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Namemethyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN6O3S/c1-31-21(30)14-4-8-16(9-5-14)25-17(29)11-32-20-18-19(23-12-24-20)28(27-26-18)10-13-2-6-15(22)7-3-13/h2-9,12H,10-11H2,1H3,(H,25,29)
InChIKeyYZKRMBBAXRALOI-UHFFFAOYSA-N
XLogP2.93
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
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-[(4-fluorophenyl)methyl]acetamide
CID 7118771
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955147
methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate
CID 43955344
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794
2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41027651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate (CID 18554387) is methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is YZKRMBBAXRALOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c1-31-21(30)14-4-8-16(9-5-14)25-17(29)11-32-20-18-19(23-12-24-20)28(27-26-18)10-13-2-6-15(22)7-3-13/h2-9,12H,10-11H2,1H3,(H,25,29).
What are the key properties of methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 452.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 18554387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).