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

C11H20N4O — CID 62479850

IUPAC3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
SMILESCOCCC(N)c1nnc2n1CCCCC2
InChIInChI=1S/C11H20N4O/c1-16-8-6-9(12)11-14-13-10-5-3-2-4-7-15(10)11/h9H,2-8,12H2,1H3
InChIKeyFQHPBKUIZGOPSD-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.04
Rot. Bonds4

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

3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine (PubChem CID 62479850) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
PubChem CID62479850
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
SMILESCOCCC(N)c1nnc2n1CCCCC2
InChIInChI=1S/C11H20N4O/c1-16-8-6-9(12)11-14-13-10-5-3-2-4-7-15(10)11/h9H,2-8,12H2,1H3
InChIKeyFQHPBKUIZGOPSD-UHFFFAOYSA-N
XLogP1.04
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The IUPAC name of 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine (CID 62479850) is 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine.
What is the SMILES notation for 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The canonical SMILES for 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine is COCCC(N)c1nnc2n1CCCCC2.
What is the InChIKey of 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
The InChIKey is FQHPBKUIZGOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-16-8-6-9(12)11-14-13-10-5-3-2-4-7-15(10)11/h9H,2-8,12H2,1H3.
What are the key properties of 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine?
3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine has a molecular weight of 224.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine is sourced from PubChem (CID 62479850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).