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

C18H16N6O3S — CID 3245138

IUPACN-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C18H16N6O3S/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/h2-8,11H,9-10H2,1H3,(H,19,25)
InChIKeyKGAKUADOXYMFLJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.22
Rot. Bonds7

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

N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 3245138) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID3245138
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC NameN-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C18H16N6O3S/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/h2-8,11H,9-10H2,1H3,(H,19,25)
InChIKeyKGAKUADOXYMFLJ-UHFFFAOYSA-N
XLogP2.22
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 3245138) is N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is COc1ccc(-n2nnc3c(SCC(=O)NCc4ccco4)ncnc32)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is KGAKUADOXYMFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/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/h2-8,11H,9-10H2,1H3,(H,19,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 396.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 3245138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).