3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole

C15H20N4O2S2 — CID 3232039

IUPAC3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H20N4O2S2/c1-18-14(13-9-6-10-19(13)23(2,20)21)16-17-15(18)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3
InChIKeySYGZPCVFNPTSDV-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.20
Rot. Bonds5

About 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole

3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole (PubChem CID 3232039) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole
PubChem CID3232039
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H20N4O2S2/c1-18-14(13-9-6-10-19(13)23(2,20)21)16-17-15(18)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3
InChIKeySYGZPCVFNPTSDV-UHFFFAOYSA-N
XLogP2.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole (CID 3232039) is 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole is Cn1c(SCc2ccccc2)nnc1C1CCCN1S(C)(=O)=O.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
The InChIKey is SYGZPCVFNPTSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-18-14(13-9-6-10-19(13)23(2,20)21)16-17-15(18)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole has a molecular weight of 352.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-triazole is sourced from PubChem (CID 3232039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).