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

C18H24ClN5O3S — CID 120825675

IUPAC3-[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
SMILESCl.O=S(=O)(c1ccc2c(c1)COC2)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C18H23N5O3S.ClH/c24-27(25,16-2-1-14-11-26-12-15(14)9-16)22-6-3-13(4-7-22)18-21-20-17-10-19-5-8-23(17)18;/h1-2,9,13,19H,3-8,10-12H2;1H
InChIKeyAINRVXYRQCMPRM-UHFFFAOYSA-N
MW425.94 g/mol
LogP1.40
Rot. Bonds3

About 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

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 (PubChem CID 120825675) has the molecular formula C18H24ClN5O3S and a molecular weight of 425.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID120825675
Molecular FormulaC18H24ClN5O3S
Molecular Weight425.94 g/mol
Exact Mass425.13
IUPAC Name3-[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
SMILESCl.O=S(=O)(c1ccc2c(c1)COC2)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C18H23N5O3S.ClH/c24-27(25,16-2-1-14-11-26-12-15(14)9-16)22-6-3-13(4-7-22)18-21-20-17-10-19-5-8-23(17)18;/h1-2,9,13,19H,3-8,10-12H2;1H
InChIKeyAINRVXYRQCMPRM-UHFFFAOYSA-N
XLogP1.40
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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-(3-chloro-5-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825632
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-(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
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
3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 73439810
3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
CID 120825729
3-[1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120825709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=S(=O)(c1ccc2c(c1)COC2)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 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?
The InChIKey is AINRVXYRQCMPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S.ClH/c24-27(25,16-2-1-14-11-26-12-15(14)9-16)22-6-3-13(4-7-22)18-21-20-17-10-19-5-8-23(17)18;/h1-2,9,13,19H,3-8,10-12H2;1H.
What are the key properties of 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?
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 has a molecular weight of 425.94 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120825675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).