3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C16H20N6O4S — CID 120825792

IUPAC3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1
InChIInChI=1S/C16H20N6O4S/c23-22(24)13-1-3-14(4-2-13)27(25,26)20-8-5-12(6-9-20)16-19-18-15-11-17-7-10-21(15)16/h1-4,12,17H,5-11H2
InChIKeyJRMNUXOYZMJCFN-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.86
Rot. Bonds4

About 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 120825792) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID120825792
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1
InChIInChI=1S/C16H20N6O4S/c23-22(24)13-1-3-14(4-2-13)27(25,26)20-8-5-12(6-9-20)16-19-18-15-11-17-7-10-21(15)16/h1-4,12,17H,5-11H2
InChIKeyJRMNUXOYZMJCFN-UHFFFAOYSA-N
XLogP0.86
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825762
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825676
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120825675
3-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825584
3-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825646
3-[1-(3-chloro-5-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825632
3-[1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826134
3-[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120825775
3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120825697
4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 120825628
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 73439810

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 120825792) is 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.
What is the InChIKey of 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is JRMNUXOYZMJCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c23-22(24)13-1-3-14(4-2-13)27(25,26)20-8-5-12(6-9-20)16-19-18-15-11-17-7-10-21(15)16/h1-4,12,17H,5-11H2.
What are the key properties of 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 392.44 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 120825792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).