3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole

C14H11N3O3S — CID 166205590

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
SMILESc1coc(-c2nc(SCc3ccc4c(c3)OCO4)n[nH]2)c1
InChIInChI=1S/C14H11N3O3S/c1-2-11(18-5-1)13-15-14(17-16-13)21-7-9-3-4-10-12(6-9)20-8-19-10/h1-6H,7-8H2,(H,15,16,17)
InChIKeyWUXSNEFKJQULLQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.09
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole (PubChem CID 166205590) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
PubChem CID166205590
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
SMILESc1coc(-c2nc(SCc3ccc4c(c3)OCO4)n[nH]2)c1
InChIInChI=1S/C14H11N3O3S/c1-2-11(18-5-1)13-15-14(17-16-13)21-7-9-3-4-10-12(6-9)20-8-19-10/h1-6H,7-8H2,(H,15,16,17)
InChIKeyWUXSNEFKJQULLQ-UHFFFAOYSA-N
XLogP3.09
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
CID 735682
4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 6957718
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 69421427
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
5-(furan-2-yl)-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 130005940
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582050
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
2-(furan-2-yl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8569855
3-[3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46366803
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
1-(1,3-benzodioxol-5-ylmethyl)-3-[[6-(furan-2-yl)-3-pyridinyl]methyl]urea
CID 91625580

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole (CID 166205590) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole is c1coc(-c2nc(SCc3ccc4c(c3)OCO4)n[nH]2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole?
The InChIKey is WUXSNEFKJQULLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-11(18-5-1)13-15-14(17-16-13)21-7-9-3-4-10-12(6-9)20-8-19-10/h1-6H,7-8H2,(H,15,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole has a molecular weight of 301.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 166205590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).