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

C13H24N4 — CID 113308654

IUPAC2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
SMILESCCC(CC)(CN)c1nnc2n1CCCCC2
InChIInChI=1S/C13H24N4/c1-3-13(4-2,10-14)12-16-15-11-8-6-5-7-9-17(11)12/h3-10,14H2,1-2H3
InChIKeyLUSNVBMCIBXEBS-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.02
Rot. Bonds4

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

2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine (PubChem CID 113308654) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
PubChem CID113308654
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
SMILESCCC(CC)(CN)c1nnc2n1CCCCC2
InChIInChI=1S/C13H24N4/c1-3-13(4-2,10-14)12-16-15-11-8-6-5-7-9-17(11)12/h3-10,14H2,1-2H3
InChIKeyLUSNVBMCIBXEBS-UHFFFAOYSA-N
XLogP2.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine with MolForge

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Related Compounds

3-(2-methylbutan-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166647940
3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840407
1,1,1-trifluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-amine
CID 81057793
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81057696
3-(2,2-dimethylpropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 146137274
1-cyclopropyl-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 64669078
N'-ethyl-2,2-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propane-1,3-diamine
CID 107078389
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 43356761
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147
ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopentyl]methanamine
CID 81057520
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81056956

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
The IUPAC name of 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine (CID 113308654) is 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine.
What is the SMILES notation for 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
The canonical SMILES for 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine is CCC(CC)(CN)c1nnc2n1CCCCC2.
What is the InChIKey of 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
The InChIKey is LUSNVBMCIBXEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-3-13(4-2,10-14)12-16-15-11-8-6-5-7-9-17(11)12/h3-10,14H2,1-2H3.
What are the key properties of 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine has a molecular weight of 236.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine is sourced from PubChem (CID 113308654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).