3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine

C12H21N5 — CID 136837663

IUPAC3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine
SMILESNCCCc1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C12H21N5/c13-7-3-6-11-15-12-14-8-9-4-1-2-5-10(9)17(12)16-11/h9-10H,1-8,13H2,(H,14,15,16)
InChIKeyXVKFRYREDCZAKL-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.33
Rot. Bonds3

About 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine

3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine (PubChem CID 136837663) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine
PubChem CID136837663
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine
SMILESNCCCc1nc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C12H21N5/c13-7-3-6-11-15-12-14-8-9-4-1-2-5-10(9)17(12)16-11/h9-10H,1-8,13H2,(H,14,15,16)
InChIKeyXVKFRYREDCZAKL-UHFFFAOYSA-N
XLogP1.33
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine?
The IUPAC name of 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine (CID 136837663) is 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine.
What is the SMILES notation for 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine?
The canonical SMILES for 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine is NCCCc1nc2n(n1)C1CCCCC1CN2.
What is the InChIKey of 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine?
The InChIKey is XVKFRYREDCZAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c13-7-3-6-11-15-12-14-8-9-4-1-2-5-10(9)17(12)16-11/h9-10H,1-8,13H2,(H,14,15,16).
What are the key properties of 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine?
3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazolin-2-yl)propan-1-amine is sourced from PubChem (CID 136837663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).