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

C17H23Cl2N5O2S — CID 120825697

IUPAC3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(c2nnc3n2CCNC3)CC1.Cl
InChIInChI=1S/C17H22ClN5O2S.ClH/c1-12-14(18)3-2-4-15(12)26(24,25)22-8-5-13(6-9-22)17-21-20-16-11-19-7-10-23(16)17;/h2-4,13,19H,5-11H2,1H3;1H
InChIKeyVRCPKJTWGBXDLG-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.33
Rot. Bonds3

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

3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride (PubChem CID 120825697) has the molecular formula C17H23Cl2N5O2S and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.

Molecular Properties

Compound Name3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
PubChem CID120825697
Molecular FormulaC17H23Cl2N5O2S
Molecular Weight432.38 g/mol
Exact Mass431.09
IUPAC Name3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(c2nnc3n2CCNC3)CC1.Cl
InChIInChI=1S/C17H22ClN5O2S.ClH/c1-12-14(18)3-2-4-15(12)26(24,25)22-8-5-13(6-9-22)17-21-20-16-11-19-7-10-23(16)17;/h2-4,13,19H,5-11H2,1H3;1H
InChIKeyVRCPKJTWGBXDLG-UHFFFAOYSA-N
XLogP2.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825646
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-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825584
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;hydrochloride
CID 120825675
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-(4-nitrophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825792
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-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 138001812
3-[1-[(2,3-dimethylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826052
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-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
The IUPAC name of 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) is 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride.
What is the SMILES notation for 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
The canonical SMILES for 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is Cc1c(Cl)cccc1S(=O)(=O)N1CCC(c2nnc3n2CCNC3)CC1.Cl.
What is the InChIKey of 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
The InChIKey is VRCPKJTWGBXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S.ClH/c1-12-14(18)3-2-4-15(12)26(24,25)22-8-5-13(6-9-22)17-21-20-16-11-19-7-10-23(16)17;/h2-4,13,19H,5-11H2,1H3;1H.
What are the key properties of 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride?
3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride has a molecular weight of 432.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride is sourced from PubChem (CID 120825697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).