4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

C8H15N5O2S2 — CID 62993126

IUPAC4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCN(S(C)(=O)=O)CC2)n[nH]c1=S
InChIInChI=1S/C8H15N5O2S2/c1-11-7(9-10-8(11)16)12-3-5-13(6-4-12)17(2,14)15/h3-6H2,1-2H3,(H,10,16)
InChIKeyGEVHHRPEAZLSEB-UHFFFAOYSA-N
MW277.38 g/mol
LogP-0.44
Rot. Bonds2

About 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 62993126) has the molecular formula C8H15N5O2S2 and a molecular weight of 277.38 g/mol. Its IUPAC name is 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID62993126
Molecular FormulaC8H15N5O2S2
Molecular Weight277.38 g/mol
Exact Mass277.07
IUPAC Name4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCN(S(C)(=O)=O)CC2)n[nH]c1=S
InChIInChI=1S/C8H15N5O2S2/c1-11-7(9-10-8(11)16)12-3-5-13(6-4-12)17(2,14)15/h3-6H2,1-2H3,(H,10,16)
InChIKeyGEVHHRPEAZLSEB-UHFFFAOYSA-N
XLogP-0.44
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 5-0.44
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-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (CID 62993126) is 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is Cn1c(N2CCN(S(C)(=O)=O)CC2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GEVHHRPEAZLSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2S2/c1-11-7(9-10-8(11)16)12-3-5-13(6-4-12)17(2,14)15/h3-6H2,1-2H3,(H,10,16).
What are the key properties of 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.38 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylsulfonylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).