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

C13H12N6O2S — CID 7163523

IUPAC2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnc3c(SCC(N)=O)ncnc32)c1
InChIInChI=1S/C13H12N6O2S/c1-21-9-4-2-3-8(5-9)19-12-11(17-18-19)13(16-7-15-12)22-6-10(14)20/h2-5,7H,6H2,1H3,(H2,14,20)
InChIKeyNCNWEDPLOZKHRP-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.80
Rot. Bonds5

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

2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 7163523) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID7163523
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnc3c(SCC(N)=O)ncnc32)c1
InChIInChI=1S/C13H12N6O2S/c1-21-9-4-2-3-8(5-9)19-12-11(17-18-19)13(16-7-15-12)22-6-10(14)20/h2-5,7H,6H2,1H3,(H2,14,20)
InChIKeyNCNWEDPLOZKHRP-UHFFFAOYSA-N
XLogP0.80
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 7163523) is 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is COc1cccc(-n2nnc3c(SCC(N)=O)ncnc32)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is NCNWEDPLOZKHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-21-9-4-2-3-8(5-9)19-12-11(17-18-19)13(16-7-15-12)22-6-10(14)20/h2-5,7H,6H2,1H3,(H2,14,20).
What are the key properties of 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 316.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 7163523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).