N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C16H28N4 — CID 43426003

IUPACN-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCC1CCCCC1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H28N4/c1-13(17-12-14-8-4-2-5-9-14)16-19-18-15-10-6-3-7-11-20(15)16/h13-14,17H,2-12H2,1H3
InChIKeyYOEXJEVTKUVPIB-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.24
Rot. Bonds4

About N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 43426003) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID43426003
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC NameN-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCC1CCCCC1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H28N4/c1-13(17-12-14-8-4-2-5-9-14)16-19-18-15-10-6-3-7-11-20(15)16/h13-14,17H,2-12H2,1H3
InChIKeyYOEXJEVTKUVPIB-UHFFFAOYSA-N
XLogP3.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 43426003) is N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is CC(NCC1CCCCC1)c1nnc2n1CCCCC2.
What is the InChIKey of N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is YOEXJEVTKUVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-13(17-12-14-8-4-2-5-9-14)16-19-18-15-10-6-3-7-11-20(15)16/h13-14,17H,2-12H2,1H3.
What are the key properties of N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 276.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 43426003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).