N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide

C18H16N6O3S — CID 46885404

IUPACN-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C18H16N6O3S/c1-26-12-7-5-11(6-8-12)10-14(25)19-16-21-18(28-2)22-17-20-15(23-24(16)17)13-4-3-9-27-13/h3-9H,10H2,1-2H3,(H,19,20,21,22,23,25)
InChIKeyHAHUTUCPPSBANJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.69
Rot. Bonds6

About N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide

N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 46885404) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID46885404
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC NameN-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C18H16N6O3S/c1-26-12-7-5-11(6-8-12)10-14(25)19-16-21-18(28-2)22-17-20-15(23-24(16)17)13-4-3-9-27-13/h3-9H,10H2,1-2H3,(H,19,20,21,22,23,25)
InChIKeyHAHUTUCPPSBANJ-UHFFFAOYSA-N
XLogP2.69
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide (CID 46885404) is N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is HAHUTUCPPSBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-26-12-7-5-11(6-8-12)10-14(25)19-16-21-18(28-2)22-17-20-15(23-24(16)17)13-4-3-9-27-13/h3-9H,10H2,1-2H3,(H,19,20,21,22,23,25).
What are the key properties of N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide?
N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46885404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).