1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

C17H20N6O2S — CID 72875110

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCC(C)SCc1nc(Cn2cncn2)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N6O2S/c1-12(2)26-9-17-20-16(8-22-11-18-10-19-22)21-23(17)13-3-4-14-15(7-13)25-6-5-24-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3
InChIKeyOXYIFBSTKBXPEC-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.32
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 72875110) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID72875110
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCC(C)SCc1nc(Cn2cncn2)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N6O2S/c1-12(2)26-9-17-20-16(8-22-11-18-10-19-22)21-23(17)13-3-4-14-15(7-13)25-6-5-24-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3
InChIKeyOXYIFBSTKBXPEC-UHFFFAOYSA-N
XLogP2.32
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 72838298
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50968304
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106531
1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
CID 97272502
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46991773
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94553818
6-[5-[(1R)-1-ethoxyethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
CID 97436503
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25401910
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
CID 131908242
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 75382687
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (CID 72875110) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is CC(C)SCc1nc(Cn2cncn2)nn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is OXYIFBSTKBXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-12(2)26-9-17-20-16(8-22-11-18-10-19-22)21-23(17)13-3-4-14-15(7-13)25-6-5-24-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 372.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 72875110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).