1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane

C17H31N5O2S — CID 70743176

IUPAC1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
SMILESCCS(=O)(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C17H31N5O2S/c1-3-25(23,24)22-12-8-15(9-13-22)17-19-18-16(20(17)2)14-21-10-6-4-5-7-11-21/h15H,3-14H2,1-2H3
InChIKeyZOWDRRIXWJHBRQ-UHFFFAOYSA-N
MW369.54 g/mol
LogP1.72
Rot. Bonds5

About 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane

1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 70743176) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID70743176
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
SMILESCCS(=O)(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C17H31N5O2S/c1-3-25(23,24)22-12-8-15(9-13-22)17-19-18-16(20(17)2)14-21-10-6-4-5-7-11-21/h15H,3-14H2,1-2H3
InChIKeyZOWDRRIXWJHBRQ-UHFFFAOYSA-N
XLogP1.72
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane (CID 70743176) is 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane is CCS(=O)(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1.
What is the InChIKey of 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is ZOWDRRIXWJHBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-3-25(23,24)22-12-8-15(9-13-22)17-19-18-16(20(17)2)14-21-10-6-4-5-7-11-21/h15H,3-14H2,1-2H3.
What are the key properties of 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 369.54 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-ethylsulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 70743176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).