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

C15H28N6O2S — CID 70719741

IUPAC1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCN1CCN(Cc2nnc(C3CCN(S(C)(=O)=O)CC3)n2C)CC1
InChIInChI=1S/C15H28N6O2S/c1-18-8-10-20(11-9-18)12-14-16-17-15(19(14)2)13-4-6-21(7-5-13)24(3,22)23/h13H,4-12H2,1-3H3
InChIKeySMAOEKKOVXAAFM-UHFFFAOYSA-N
MW356.50 g/mol
LogP-0.30
Rot. Bonds4

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

1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine (PubChem CID 70719741) has the molecular formula C15H28N6O2S and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine
PubChem CID70719741
Molecular FormulaC15H28N6O2S
Molecular Weight356.50 g/mol
Exact Mass356.20
IUPAC Name1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCN1CCN(Cc2nnc(C3CCN(S(C)(=O)=O)CC3)n2C)CC1
InChIInChI=1S/C15H28N6O2S/c1-18-8-10-20(11-9-18)12-14-16-17-15(19(14)2)13-4-6-21(7-5-13)24(3,22)23/h13H,4-12H2,1-3H3
InChIKeySMAOEKKOVXAAFM-UHFFFAOYSA-N
XLogP-0.30
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine (CID 70719741) is 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine is CN1CCN(Cc2nnc(C3CCN(S(C)(=O)=O)CC3)n2C)CC1.
What is the InChIKey of 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine?
The InChIKey is SMAOEKKOVXAAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2S/c1-18-8-10-20(11-9-18)12-14-16-17-15(19(14)2)13-4-6-21(7-5-13)24(3,22)23/h13H,4-12H2,1-3H3.
What are the key properties of 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine?
1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine has a molecular weight of 356.50 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-methyl-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]piperazine is sourced from PubChem (CID 70719741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).