2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

C12H20N4O2S — CID 87052215

IUPAC2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C12H20N4O2S/c1-19(17,18)16-7-3-2-4-11(16)12-14-13-9-15(12)8-10-5-6-10/h9-11H,2-8H2,1H3
InChIKeyXSWFWXBQGPQGDF-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine

2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 87052215) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID87052215
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C12H20N4O2S/c1-19(17,18)16-7-3-2-4-11(16)12-14-13-9-15(12)8-10-5-6-10/h9-11H,2-8H2,1H3
InChIKeyXSWFWXBQGPQGDF-UHFFFAOYSA-N
XLogP1.17
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methylsulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 47034021
3-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 53613481
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethylsulfonyl)piperidine
CID 70708744
1-methyl-4-({4-methyl-5-[1-(methylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
CID 70719741
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine
CID 70784075
3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propane-1-sulfonamide
CID 72141808
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
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-isobutylpiperidine
CID 87052206
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-(cyclopropylsulfonyl)piperidine
CID 87052219

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine (CID 87052215) is 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCCC1c1nncn1CC1CC1.
What is the InChIKey of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is XSWFWXBQGPQGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-19(17,18)16-7-3-2-4-11(16)12-14-13-9-15(12)8-10-5-6-10/h9-11H,2-8H2,1H3.
What are the key properties of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine?
2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 284.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 87052215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).