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

C17H29N5O2S — CID 70708744

IUPAC4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C17H29N5O2S/c1-2-25(23,24)21-11-7-14(8-12-21)17-19-18-16(22(17)15-5-6-15)13-20-9-3-4-10-20/h14-15H,2-13H2,1H3
InChIKeyYCAWULWZQCEAMR-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.74
Rot. Bonds6

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

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (PubChem CID 70708744) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
PubChem CID70708744
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C17H29N5O2S/c1-2-25(23,24)21-11-7-14(8-12-21)17-19-18-16(22(17)15-5-6-15)13-20-9-3-4-10-20/h14-15H,2-13H2,1H3
InChIKeyYCAWULWZQCEAMR-UHFFFAOYSA-N
XLogP1.74
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine (CID 70708744) is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is CCS(=O)(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
The InChIKey is YCAWULWZQCEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-2-25(23,24)21-11-7-14(8-12-21)17-19-18-16(22(17)15-5-6-15)13-20-9-3-4-10-20/h14-15H,2-13H2,1H3.
What are the key properties of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine?
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine has a molecular weight of 367.52 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine is sourced from PubChem (CID 70708744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).