5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile

C14H14ClN5O2S — CID 170147480

IUPAC5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H14ClN5O2S/c15-11-1-3-12(4-2-11)23(21,22)20-7-5-10(6-8-20)14-13(9-16)17-19-18-14/h1-4,10H,5-8H2,(H,17,18,19)
InChIKeyZDAGCZIKKCNIMJ-UHFFFAOYSA-N
MW351.82 g/mol
LogP1.90
Rot. Bonds3

About 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile

5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 170147480) has the molecular formula C14H14ClN5O2S and a molecular weight of 351.82 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile
PubChem CID170147480
Molecular FormulaC14H14ClN5O2S
Molecular Weight351.82 g/mol
Exact Mass351.06
IUPAC Name5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H14ClN5O2S/c15-11-1-3-12(4-2-11)23(21,22)20-7-5-10(6-8-20)14-13(9-16)17-19-18-14/h1-4,10H,5-8H2,(H,17,18,19)
InChIKeyZDAGCZIKKCNIMJ-UHFFFAOYSA-N
XLogP1.90
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979815
1-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine
CID 23028687
1-(4-chlorophenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine
CID 91914700
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589924
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
[(1R)-1-cyanoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739720
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile (CID 170147480) is 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is ZDAGCZIKKCNIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2S/c15-11-1-3-12(4-2-11)23(21,22)20-7-5-10(6-8-20)14-13(9-16)17-19-18-14/h1-4,10H,5-8H2,(H,17,18,19).
What are the key properties of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile?
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 351.82 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).