4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione

C11H20N4O2S2 — CID 79850578

IUPAC4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CCS(C)(=O)=O)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C11H20N4O2S2/c1-14(7-8-19(2,16)17)10-12-13-11(18)15(10)9-5-3-4-6-9/h9H,3-8H2,1-2H3,(H,13,18)
InChIKeyDFKBZXSNWPRLTB-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.54
Rot. Bonds5

About 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 79850578) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID79850578
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CCS(C)(=O)=O)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C11H20N4O2S2/c1-14(7-8-19(2,16)17)10-12-13-11(18)15(10)9-5-3-4-6-9/h9H,3-8H2,1-2H3,(H,13,18)
InChIKeyDFKBZXSNWPRLTB-UHFFFAOYSA-N
XLogP1.54
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione (CID 79850578) is 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione is CN(CCS(C)(=O)=O)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DFKBZXSNWPRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2/c1-14(7-8-19(2,16)17)10-12-13-11(18)15(10)9-5-3-4-6-9/h9H,3-8H2,1-2H3,(H,13,18).
What are the key properties of 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[methyl(2-methylsulfonylethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79850578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).