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

C11H21N5 — CID 56722252

IUPAC3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine
SMILESCC(C)CC(N)c1nnc2n1CCNCC2
InChIInChI=1S/C11H21N5/c1-8(2)7-9(12)11-15-14-10-3-4-13-5-6-16(10)11/h8-9,13H,3-7,12H2,1-2H3
InChIKeyZQAYZYVVJMOYSX-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.47
Rot. Bonds3

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

3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine (PubChem CID 56722252) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine
PubChem CID56722252
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine
SMILESCC(C)CC(N)c1nnc2n1CCNCC2
InChIInChI=1S/C11H21N5/c1-8(2)7-9(12)11-15-14-10-3-4-13-5-6-16(10)11/h8-9,13H,3-7,12H2,1-2H3
InChIKeyZQAYZYVVJMOYSX-UHFFFAOYSA-N
XLogP0.47
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine?
The IUPAC name of 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine (CID 56722252) is 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine?
The canonical SMILES for 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine is CC(C)CC(N)c1nnc2n1CCNCC2.
What is the InChIKey of 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine?
The InChIKey is ZQAYZYVVJMOYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5/c1-8(2)7-9(12)11-15-14-10-3-4-13-5-6-16(10)11/h8-9,13H,3-7,12H2,1-2H3.
What are the key properties of 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine?
3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine is sourced from PubChem (CID 56722252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).