5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole

C20H16N6O2S — CID 160939642

IUPAC5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCOc1ccc2cc(-c3ccc(-c4nc(SCC5=NN=NC5)n[nH]4)o3)ccc2c1
InChIInChI=1S/C20H16N6O2S/c1-27-16-5-4-12-8-14(3-2-13(12)9-16)17-6-7-18(28-17)19-22-20(25-24-19)29-11-15-10-21-26-23-15/h2-9H,10-11H2,1H3,(H,22,24,25)
InChIKeySUIJYMMZTKREAS-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.81
Rot. Bonds6

About 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole

5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 160939642) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID160939642
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESCOc1ccc2cc(-c3ccc(-c4nc(SCC5=NN=NC5)n[nH]4)o3)ccc2c1
InChIInChI=1S/C20H16N6O2S/c1-27-16-5-4-12-8-14(3-2-13(12)9-16)17-6-7-18(28-17)19-22-20(25-24-19)29-11-15-10-21-26-23-15/h2-9H,10-11H2,1H3,(H,22,24,25)
InChIKeySUIJYMMZTKREAS-UHFFFAOYSA-N
XLogP4.81
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 160939642) is 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole is COc1ccc2cc(-c3ccc(-c4nc(SCC5=NN=NC5)n[nH]4)o3)ccc2c1.
What is the InChIKey of 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is SUIJYMMZTKREAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-27-16-5-4-12-8-14(3-2-13(12)9-16)17-6-7-18(28-17)19-22-20(25-24-19)29-11-15-10-21-26-23-15/h2-9H,10-11H2,1H3,(H,22,24,25).
What are the key properties of 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 404.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 160939642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).