1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine

C15H21N5O2S — CID 133452338

IUPAC1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCc1nc(CN2CCN(c3ccccc3S(C)(=O)=O)CC2)n[nH]1
InChIInChI=1S/C15H21N5O2S/c1-12-16-15(18-17-12)11-19-7-9-20(10-8-19)13-5-3-4-6-14(13)23(2,21)22/h3-6H,7-11H2,1-2H3,(H,16,17,18)
InChIKeyQZVOWLILYQAIAY-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.84
Rot. Bonds4

About 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine

1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (PubChem CID 133452338) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
PubChem CID133452338
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCc1nc(CN2CCN(c3ccccc3S(C)(=O)=O)CC2)n[nH]1
InChIInChI=1S/C15H21N5O2S/c1-12-16-15(18-17-12)11-19-7-9-20(10-8-19)13-5-3-4-6-14(13)23(2,21)22/h3-6H,7-11H2,1-2H3,(H,16,17,18)
InChIKeyQZVOWLILYQAIAY-UHFFFAOYSA-N
XLogP0.84
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The IUPAC name of 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (CID 133452338) is 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The canonical SMILES for 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is Cc1nc(CN2CCN(c3ccccc3S(C)(=O)=O)CC2)n[nH]1.
What is the InChIKey of 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The InChIKey is QZVOWLILYQAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-12-16-15(18-17-12)11-19-7-9-20(10-8-19)13-5-3-4-6-14(13)23(2,21)22/h3-6H,7-11H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine has a molecular weight of 335.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is sourced from PubChem (CID 133452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).