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

C11H20N4 — CID 60730441

IUPACN-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCCNCCc1nnc2n1CCCCC2
InChIInChI=1S/C11H20N4/c1-2-12-8-7-11-14-13-10-6-4-3-5-9-15(10)11/h12H,2-9H2,1H3
InChIKeyBMUXQHBOVKOKGT-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.16
Rot. Bonds4

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

N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 60730441) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID60730441
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC NameN-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCCNCCc1nnc2n1CCCCC2
InChIInChI=1S/C11H20N4/c1-2-12-8-7-11-14-13-10-6-4-3-5-9-15(10)11/h12H,2-9H2,1H3
InChIKeyBMUXQHBOVKOKGT-UHFFFAOYSA-N
XLogP1.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 60730441) is N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is CCNCCc1nnc2n1CCCCC2.
What is the InChIKey of N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is BMUXQHBOVKOKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-2-12-8-7-11-14-13-10-6-4-3-5-9-15(10)11/h12H,2-9H2,1H3.
What are the key properties of N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 208.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 60730441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).