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

C16H24N6O2S — CID 72908378

IUPAC4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C16H24N6O2S/c1-2-25(23,24)21-10-6-13(7-11-21)16-19-18-15(22(16)14-4-5-14)12-20-9-3-8-17-20/h3,8-9,13-14H,2,4-7,10-12H2,1H3
InChIKeyKMPKIQCBPCYOMD-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.39
Rot. Bonds6

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

4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (PubChem CID 72908378) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
PubChem CID72908378
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C16H24N6O2S/c1-2-25(23,24)21-10-6-13(7-11-21)16-19-18-15(22(16)14-4-5-14)12-20-9-3-8-17-20/h3,8-9,13-14H,2,4-7,10-12H2,1H3
InChIKeyKMPKIQCBPCYOMD-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (CID 72908378) is 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is CCS(=O)(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The InChIKey is KMPKIQCBPCYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-2-25(23,24)21-10-6-13(7-11-21)16-19-18-15(22(16)14-4-5-14)12-20-9-3-8-17-20/h3,8-9,13-14H,2,4-7,10-12H2,1H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
4-[4-cyclopropyl-5-(pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is sourced from PubChem (CID 72908378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).