2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine

C15H20N4O2S — CID 87052239

IUPAC2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCCC1c1nncn1Cc1ccccc1
InChIInChI=1S/C15H20N4O2S/c1-22(20,21)19-10-6-5-9-14(19)15-17-16-12-18(15)11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3
InChIKeyOCBKXBARBWFDBV-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.81
Rot. Bonds4

About 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine

2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine (PubChem CID 87052239) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
PubChem CID87052239
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCCC1c1nncn1Cc1ccccc1
InChIInChI=1S/C15H20N4O2S/c1-22(20,21)19-10-6-5-9-14(19)15-17-16-12-18(15)11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3
InChIKeyOCBKXBARBWFDBV-UHFFFAOYSA-N
XLogP1.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
1-[[3-Methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]methyl]-4-methylsulfonylpiperazine
CID 53549998
1-[5-(1-benzylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70704966
1-(4-Fluoro-3-methylbenzenesulfonyl)-2-(4-methyl-4H-1,2,4-triazol-3-YL)piperidine
CID 87052107
1-(3-Fluoro-4-methylbenzenesulfonyl)-2-(4-methyl-4H-1,2,4-triazol-3-YL)piperidine
CID 87052109
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluorobenzyl)piperidine
CID 87052190
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-fluorobenzyl)piperidine
CID 87052191
2-[4-(Cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3,4-difluorophenyl)methyl]piperidine
CID 87052194
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,5-difluorobenzyl)piperidine
CID 87052197
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,4-difluorobenzyl)piperidine
CID 91653891
4-(3-Ethyl-4H-1,2,4-triazol-4-YL)-1-(5-fluoro-2-methylbenzenesulfonyl)piperidine
CID 91904952
4-(3-Cyclopropyl-4H-1,2,4-triazol-4-YL)-1-(3-methylbenzenesulfonyl)piperidine
CID 91904957

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
The IUPAC name of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine (CID 87052239) is 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
The canonical SMILES for 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCCC1c1nncn1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
The InChIKey is OCBKXBARBWFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-22(20,21)19-10-6-5-9-14(19)15-17-16-12-18(15)11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3.
What are the key properties of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine?
2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine has a molecular weight of 320.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 87052239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).