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

C20H16N6O4S — CID 41028059

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc32)c1
InChIInChI=1S/C20H16N6O4S/c1-28-14-4-2-3-13(8-14)26-19-18(24-25-26)20(22-10-21-19)31-9-17(27)23-12-5-6-15-16(7-12)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,23,27)
InChIKeyLMZHKLMOQKFOFM-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.68
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 41028059) 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-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID41028059
Molecular FormulaC20H16N6O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc32)c1
InChIInChI=1S/C20H16N6O4S/c1-28-14-4-2-3-13(8-14)26-19-18(24-25-26)20(22-10-21-19)31-9-17(27)23-12-5-6-15-16(7-12)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,23,27)
InChIKeyLMZHKLMOQKFOFM-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-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163340
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
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-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502861
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 41028059) is N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is COc1cccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc32)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is LMZHKLMOQKFOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S/c1-28-14-4-2-3-13(8-14)26-19-18(24-25-26)20(22-10-21-19)31-9-17(27)23-12-5-6-15-16(7-12)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-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(3-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-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 41028059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).