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

C20H35N5 — CID 72904005

IUPAC1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H35N5/c1-23-19(16-24-12-6-2-3-7-13-24)21-22-20(23)17-10-14-25(15-11-17)18-8-4-5-9-18/h17-18H,2-16H2,1H3
InChIKeyJLWPKSQWCXHWDJ-UHFFFAOYSA-N
MW345.54 g/mol
LogP3.31
Rot. Bonds4

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

1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 72904005) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID72904005
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H35N5/c1-23-19(16-24-12-6-2-3-7-13-24)21-22-20(23)17-10-14-25(15-11-17)18-8-4-5-9-18/h17-18H,2-16H2,1H3
InChIKeyJLWPKSQWCXHWDJ-UHFFFAOYSA-N
XLogP3.31
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane (CID 72904005) is 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane is Cn1c(CN2CCCCCC2)nnc1C1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is JLWPKSQWCXHWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-23-19(16-24-12-6-2-3-7-13-24)21-22-20(23)17-10-14-25(15-11-17)18-8-4-5-9-18/h17-18H,2-16H2,1H3.
What are the key properties of 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane?
1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 345.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 72904005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).