3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C15H13Cl2N3O3S2 — CID 2810902

IUPAC3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccco1
InChIInChI=1S/C15H13Cl2N3O3S2/c1-20-14(12-3-2-6-23-12)18-19-15(20)24-7-8-25(21,22)13-5-4-10(16)9-11(13)17/h2-6,9H,7-8H2,1H3
InChIKeyCFVVCAPGMUXCEJ-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.95
Rot. Bonds6

About 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 2810902) has the molecular formula C15H13Cl2N3O3S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID2810902
Molecular FormulaC15H13Cl2N3O3S2
Molecular Weight418.33 g/mol
Exact Mass416.98
IUPAC Name3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccco1
InChIInChI=1S/C15H13Cl2N3O3S2/c1-20-14(12-3-2-6-23-12)18-19-15(20)24-7-8-25(21,22)13-5-4-10(16)9-11(13)17/h2-6,9H,7-8H2,1H3
InChIKeyCFVVCAPGMUXCEJ-UHFFFAOYSA-N
XLogP3.95
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 47096849
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 24577330
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
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
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
N-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzenesulfonamide
CID 47051221
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7273058
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416723
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16516482

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 2810902) is 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is CFVVCAPGMUXCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3S2/c1-20-14(12-3-2-6-23-12)18-19-15(20)24-7-8-25(21,22)13-5-4-10(16)9-11(13)17/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 418.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2810902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).