N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C20H16FN7O2S — CID 18554522

IUPACN-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H16FN7O2S/c1-12(29)24-14-4-6-15(7-5-14)25-17(30)10-31-20-18-19(22-11-23-20)28(27-26-18)16-8-2-13(21)3-9-16/h2-9,11H,10H2,1H3,(H,24,29)(H,25,30)
InChIKeyDTSIUIWYSYEEQU-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.04
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 18554522) has the molecular formula C20H16FN7O2S and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID18554522
Molecular FormulaC20H16FN7O2S
Molecular Weight437.46 g/mol
Exact Mass437.11
IUPAC NameN-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H16FN7O2S/c1-12(29)24-14-4-6-15(7-5-14)25-17(30)10-31-20-18-19(22-11-23-20)28(27-26-18)16-8-2-13(21)3-9-16/h2-9,11H,10H2,1H3,(H,24,29)(H,25,30)
InChIKeyDTSIUIWYSYEEQU-UHFFFAOYSA-N
XLogP3.04
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554514
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7118966
N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554524
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 18554522) is N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is DTSIUIWYSYEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2S/c1-12(29)24-14-4-6-15(7-5-14)25-17(30)10-31-20-18-19(22-11-23-20)28(27-26-18)16-8-2-13(21)3-9-16/h2-9,11H,10H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 437.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 18554522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).