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

C16H19N7O3S — CID 120825628

IUPAC4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C16H19N7O3S/c24-27(25,13-3-1-2-12-15(13)21-26-20-12)22-7-4-11(5-8-22)16-19-18-14-10-17-6-9-23(14)16/h1-3,11,17H,4-10H2
InChIKeyBBFWVJZKZQQWBB-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.49
Rot. Bonds3

About 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

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 (PubChem CID 120825628) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID120825628
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C16H19N7O3S/c24-27(25,13-3-1-2-12-15(13)21-26-20-12)22-7-4-11(5-8-22)16-19-18-14-10-17-6-9-23(14)16/h1-3,11,17H,4-10H2
InChIKeyBBFWVJZKZQQWBB-UHFFFAOYSA-N
XLogP0.49
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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
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-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825792
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-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 138001812
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
3-[1-(3-chloro-5-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825632
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 6963599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(c1cccc2nonc12)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 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?
The InChIKey is BBFWVJZKZQQWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c24-27(25,13-3-1-2-12-15(13)21-26-20-12)22-7-4-11(5-8-22)16-19-18-14-10-17-6-9-23(14)16/h1-3,11,17H,4-10H2.
What are the key properties of 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?
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 has a molecular weight of 389.44 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120825628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).