N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C20H16N6O4S — CID 16832321

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc32)cc1
InChIInChI=1S/C20H16N6O4S/c1-28-14-5-3-13(4-6-14)26-19-18(24-25-26)20(22-10-21-19)31-9-17(27)23-12-2-7-15-16(8-12)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,23,27)
InChIKeyOCLMGTKJIIQESE-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.68
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 16832321) has the molecular formula C20H16N6O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID16832321
Molecular FormulaC20H16N6O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc32)cc1
InChIInChI=1S/C20H16N6O4S/c1-28-14-5-3-13(4-6-14)26-19-18(24-25-26)20(22-10-21-19)31-9-17(27)23-12-2-7-15-16(8-12)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,23,27)
InChIKeyOCLMGTKJIIQESE-UHFFFAOYSA-N
XLogP2.68
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028059
N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163340
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554486
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153128
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16806752
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 16832321) is N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is OCLMGTKJIIQESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S/c1-28-14-5-3-13(4-6-14)26-19-18(24-25-26)20(22-10-21-19)31-9-17(27)23-12-2-7-15-16(8-12)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 436.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 16832321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).