2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C18H20N6O3S — CID 3245797

IUPAC2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIInChI=1S/C18H20N6O3S/c1-26-13-6-4-12(5-7-13)24-17-16(22-23-24)18(21-11-20-17)28-10-15(25)19-9-14-3-2-8-27-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)
InChIKeySDNGSRUNPKYHRP-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.61
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3245797) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3245797
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIInChI=1S/C18H20N6O3S/c1-26-13-6-4-12(5-7-13)24-17-16(22-23-24)18(21-11-20-17)28-10-15(25)19-9-14-3-2-8-27-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)
InChIKeySDNGSRUNPKYHRP-UHFFFAOYSA-N
XLogP1.61
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3245797) is 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SDNGSRUNPKYHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-26-13-6-4-12(5-7-13)24-17-16(22-23-24)18(21-11-20-17)28-10-15(25)19-9-14-3-2-8-27-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25).
What are the key properties of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3245797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).