1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine

C9H16N4O2S — CID 47034021

IUPAC1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H16N4O2S/c1-12-7-10-11-9(12)8-4-3-5-13(6-8)16(2,14)15/h7-8H,3-6H2,1-2H3
InChIKeyYFOSBDPMXASVIO-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.05
Rot. Bonds2

About 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 47034021) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID47034021
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C9H16N4O2S/c1-12-7-10-11-9(12)8-4-3-5-13(6-8)16(2,14)15/h7-8H,3-6H2,1-2H3
InChIKeyYFOSBDPMXASVIO-UHFFFAOYSA-N
XLogP-0.05
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 53623463
1-methyl-4-({4-methyl-5-[1-(methylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
CID 70719741
1-(3-Methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 75443725
1-(3-Fluoropropylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 75443726
4-[3-(4-Propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbutanenitrile
CID 75443727
1-(Cyclopentylmethylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 84599406
3-[(1-Ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 110196056
3-(5-Ethylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
CID 6489397
1-(butylsulfonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70725518
2-[4-(Cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 87052215
3-Methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
CID 53506091
1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77080429

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 47034021) is 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine is Cn1cnnc1C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is YFOSBDPMXASVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-12-7-10-11-9(12)8-4-3-5-13(6-8)16(2,14)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 244.32 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 47034021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).