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

C12H22N4 — CID 43142831

IUPAC2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
SMILESCCC(C)C(N)c1nnc2n1CCCCC2
InChIInChI=1S/C12H22N4/c1-3-9(2)11(13)12-15-14-10-7-5-4-6-8-16(10)12/h9,11H,3-8,13H2,1-2H3
InChIKeyRJDBVEMMCJBBOW-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.05
Rot. Bonds3

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

2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine (PubChem CID 43142831) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine.

Molecular Properties

Compound Name2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
PubChem CID43142831
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
SMILESCCC(C)C(N)c1nnc2n1CCCCC2
InChIInChI=1S/C12H22N4/c1-3-9(2)11(13)12-15-14-10-7-5-4-6-8-16(10)12/h9,11H,3-8,13H2,1-2H3
InChIKeyRJDBVEMMCJBBOW-UHFFFAOYSA-N
XLogP2.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
The IUPAC name of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine (CID 43142831) is 2-methyl-1-(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-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
The canonical SMILES for 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine is CCC(C)C(N)c1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
The InChIKey is RJDBVEMMCJBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-9(2)11(13)12-15-14-10-7-5-4-6-8-16(10)12/h9,11H,3-8,13H2,1-2H3.
What are the key properties of 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine?
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine has a molecular weight of 222.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine is sourced from PubChem (CID 43142831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).