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

C13H23N5O3S — CID 136540728

IUPAC1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine
SMILESCCS(=O)(=O)N1CCN(c2nnc(C3CCOC3)n2C)CC1
InChIInChI=1S/C13H23N5O3S/c1-3-22(19,20)18-7-5-17(6-8-18)13-15-14-12(16(13)2)11-4-9-21-10-11/h11H,3-10H2,1-2H3
InChIKeyDLLSWJMHWOKJCT-UHFFFAOYSA-N
MW329.43 g/mol
LogP-0.21
Rot. Bonds4

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

1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine (PubChem CID 136540728) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine
PubChem CID136540728
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC Name1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine
SMILESCCS(=O)(=O)N1CCN(c2nnc(C3CCOC3)n2C)CC1
InChIInChI=1S/C13H23N5O3S/c1-3-22(19,20)18-7-5-17(6-8-18)13-15-14-12(16(13)2)11-4-9-21-10-11/h11H,3-10H2,1-2H3
InChIKeyDLLSWJMHWOKJCT-UHFFFAOYSA-N
XLogP-0.21
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine (CID 136540728) is 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine is CCS(=O)(=O)N1CCN(c2nnc(C3CCOC3)n2C)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine?
The InChIKey is DLLSWJMHWOKJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-3-22(19,20)18-7-5-17(6-8-18)13-15-14-12(16(13)2)11-4-9-21-10-11/h11H,3-10H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine?
1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine has a molecular weight of 329.43 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 136540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).