3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C12H20N4O — CID 43142815

IUPAC3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOC1CNC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C12H20N4O/c1-17-9-7-10(13-8-9)12-15-14-11-5-3-2-4-6-16(11)12/h9-10,13H,2-8H2,1H3
InChIKeyWWFIRXCTWLSDCX-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.05
Rot. Bonds2

About 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 43142815) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID43142815
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCOC1CNC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C12H20N4O/c1-17-9-7-10(13-8-9)12-15-14-11-5-3-2-4-6-16(11)12/h9-10,13H,2-8H2,1H3
InChIKeyWWFIRXCTWLSDCX-UHFFFAOYSA-N
XLogP1.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 43142815) is 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is COC1CNC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is WWFIRXCTWLSDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-17-9-7-10(13-8-9)12-15-14-11-5-3-2-4-6-16(11)12/h9-10,13H,2-8H2,1H3.
What are the key properties of 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 236.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypyrrolidin-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 43142815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).