4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine

C16H24N6O2S — CID 72868615

IUPAC4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C16H24N6O2S/c1-2-25(23,24)21-8-5-13(6-9-21)16-19-18-15(22(16)14-3-4-14)11-20-10-7-17-12-20/h7,10,12-14H,2-6,8-9,11H2,1H3
InChIKeyNEJSHXKXONQZLY-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.39
Rot. Bonds6

About 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine

4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (PubChem CID 72868615) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
PubChem CID72868615
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C16H24N6O2S/c1-2-25(23,24)21-8-5-13(6-9-21)16-19-18-15(22(16)14-3-4-14)11-20-10-7-17-12-20/h7,10,12-14H,2-6,8-9,11H2,1H3
InChIKeyNEJSHXKXONQZLY-UHFFFAOYSA-N
XLogP1.39
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72846818
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
CID 72912276
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine
CID 72890876
[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 72850320
4-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidine
CID 72914185
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 72861012
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72885815
2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-fluoropyridine
CID 72868380
4-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 72910549
1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72861259
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
CID 70781308
1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (CID 72868615) is 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is CCS(=O)(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The InChIKey is NEJSHXKXONQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-2-25(23,24)21-8-5-13(6-9-21)16-19-18-15(22(16)14-3-4-14)11-20-10-7-17-12-20/h7,10,12-14H,2-6,8-9,11H2,1H3.
What are the key properties of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine has a molecular weight of 364.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is sourced from PubChem (CID 72868615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).