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

C16H23N5O2S — CID 99790198

IUPAC1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCCS(=O)(=O)c1ccc(N2CCN(Cc3n[nH]c(C)n3)CC2)cc1
InChIInChI=1S/C16H23N5O2S/c1-3-24(22,23)15-6-4-14(5-7-15)21-10-8-20(9-11-21)12-16-17-13(2)18-19-16/h4-7H,3,8-12H2,1-2H3,(H,17,18,19)
InChIKeyRZHSZUXMVFDCMT-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.23
Rot. Bonds5

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

1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (PubChem CID 99790198) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
PubChem CID99790198
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCCS(=O)(=O)c1ccc(N2CCN(Cc3n[nH]c(C)n3)CC2)cc1
InChIInChI=1S/C16H23N5O2S/c1-3-24(22,23)15-6-4-14(5-7-15)21-10-8-20(9-11-21)12-16-17-13(2)18-19-16/h4-7H,3,8-12H2,1-2H3,(H,17,18,19)
InChIKeyRZHSZUXMVFDCMT-UHFFFAOYSA-N
XLogP1.23
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (CID 99790198) is 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is CCS(=O)(=O)c1ccc(N2CCN(Cc3n[nH]c(C)n3)CC2)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The InChIKey is RZHSZUXMVFDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-24(22,23)15-6-4-14(5-7-15)21-10-8-20(9-11-21)12-16-17-13(2)18-19-16/h4-7H,3,8-12H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine has a molecular weight of 349.46 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is sourced from PubChem (CID 99790198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).