3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

C15H20N4O2S2 — CID 654172

IUPAC3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3
InChIKeyXHCSDINFVFGFJY-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.38
Rot. Bonds5

About 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (PubChem CID 654172) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
PubChem CID654172
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3
InChIKeyXHCSDINFVFGFJY-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (CID 654172) is 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is XHCSDINFVFGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 352.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 654172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).