3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

C10H13N3O3S2 — CID 47096849

IUPAC3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
SMILESCn1c(SCCS(C)(=O)=O)nnc1-c1ccco1
InChIInChI=1S/C10H13N3O3S2/c1-13-9(8-4-3-5-16-8)11-12-10(13)17-6-7-18(2,14)15/h3-5H,6-7H2,1-2H3
InChIKeyPRLLBMCJTILIIC-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.21
Rot. Bonds5

About 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole (PubChem CID 47096849) has the molecular formula C10H13N3O3S2 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
PubChem CID47096849
Molecular FormulaC10H13N3O3S2
Molecular Weight287.37 g/mol
Exact Mass287.04
IUPAC Name3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
SMILESCn1c(SCCS(C)(=O)=O)nnc1-c1ccco1
InChIInChI=1S/C10H13N3O3S2/c1-13-9(8-4-3-5-16-8)11-12-10(13)17-6-7-18(2,14)15/h3-5H,6-7H2,1-2H3
InChIKeyPRLLBMCJTILIIC-UHFFFAOYSA-N
XLogP1.21
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 24577330
3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 2810902
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
N-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzenesulfonamide
CID 47051221
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfonylphenyl)acetamide
CID 8889173
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8889371
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole (CID 47096849) is 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole is Cn1c(SCCS(C)(=O)=O)nnc1-c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
The InChIKey is PRLLBMCJTILIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S2/c1-13-9(8-4-3-5-16-8)11-12-10(13)17-6-7-18(2,14)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole?
3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole has a molecular weight of 287.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 47096849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).