1-[1-(azepan-1-yl)cyclohexyl]benzotriazole

C18H26N4 — CID 23852181

IUPAC1-[1-(azepan-1-yl)cyclohexyl]benzotriazole
SMILESc1ccc2c(c1)nnn2C1(N2CCCCCC2)CCCCC1
InChIInChI=1S/C18H26N4/c1-2-9-15-21(14-8-1)18(12-6-3-7-13-18)22-17-11-5-4-10-16(17)19-20-22/h4-5,10-11H,1-3,6-9,12-15H2
InChIKeyPXDXWAARMVVSTJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.92
Rot. Bonds2

About 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole

1-[1-(azepan-1-yl)cyclohexyl]benzotriazole (PubChem CID 23852181) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(azepan-1-yl)cyclohexyl]benzotriazole
PubChem CID23852181
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name1-[1-(azepan-1-yl)cyclohexyl]benzotriazole
SMILESc1ccc2c(c1)nnn2C1(N2CCCCCC2)CCCCC1
InChIInChI=1S/C18H26N4/c1-2-9-15-21(14-8-1)18(12-6-3-7-13-18)22-17-11-5-4-10-16(17)19-20-22/h4-5,10-11H,1-3,6-9,12-15H2
InChIKeyPXDXWAARMVVSTJ-UHFFFAOYSA-N
XLogP3.92
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole?
The IUPAC name of 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole (CID 23852181) is 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole.
What is the SMILES notation for 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole?
The canonical SMILES for 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole is c1ccc2c(c1)nnn2C1(N2CCCCCC2)CCCCC1.
What is the InChIKey of 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole?
The InChIKey is PXDXWAARMVVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-2-9-15-21(14-8-1)18(12-6-3-7-13-18)22-17-11-5-4-10-16(17)19-20-22/h4-5,10-11H,1-3,6-9,12-15H2.
What are the key properties of 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole?
1-[1-(azepan-1-yl)cyclohexyl]benzotriazole has a molecular weight of 298.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-yl)cyclohexyl]benzotriazole is sourced from PubChem (CID 23852181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).