3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride

C18H23ClN6O2S — CID 120825729

IUPAC3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CS(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1
InChIInChI=1S/C18H22N6O2S.ClH/c19-11-14-2-1-3-15(10-14)13-27(25,26)23-7-4-16(5-8-23)18-22-21-17-12-20-6-9-24(17)18;/h1-3,10,16,20H,4-9,12-13H2;1H
InChIKeyVEEYWCBWEZJCCC-UHFFFAOYSA-N
MW422.94 g/mol
LogP1.38
Rot. Bonds4

About 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride

3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride (PubChem CID 120825729) has the molecular formula C18H23ClN6O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
PubChem CID120825729
Molecular FormulaC18H23ClN6O2S
Molecular Weight422.94 g/mol
Exact Mass422.13
IUPAC Name3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CS(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1
InChIInChI=1S/C18H22N6O2S.ClH/c19-11-14-2-1-3-15(10-14)13-27(25,26)23-7-4-16(5-8-23)18-22-21-17-12-20-6-9-24(17)18;/h1-3,10,16,20H,4-9,12-13H2;1H
InChIKeyVEEYWCBWEZJCCC-UHFFFAOYSA-N
XLogP1.38
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825618
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-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825740
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-benzylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826231
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
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-(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-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[1-(3-chloro-5-fluorophenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
The IUPAC name of 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) is 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(CS(=O)(=O)N2CCC(c3nnc4n3CCNC4)CC2)c1.
What is the InChIKey of 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
The InChIKey is VEEYWCBWEZJCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S.ClH/c19-11-14-2-1-3-15(10-14)13-27(25,26)23-7-4-16(5-8-23)18-22-21-17-12-20-6-9-24(17)18;/h1-3,10,16,20H,4-9,12-13H2;1H.
What are the key properties of 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride?
3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride has a molecular weight of 422.94 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 120825729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).