1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine

C12H20N4O — CID 43748172

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1nnc2n1CCC2
InChIInChI=1S/C12H20N4O/c1-9(13-7-10-4-6-17-8-10)12-15-14-11-3-2-5-16(11)12/h9-10,13H,2-8H2,1H3
InChIKeyHKGNZDJVIJYVNG-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.91
Rot. Bonds4

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 43748172) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID43748172
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1nnc2n1CCC2
InChIInChI=1S/C12H20N4O/c1-9(13-7-10-4-6-17-8-10)12-15-14-11-3-2-5-16(11)12/h9-10,13H,2-8H2,1H3
InChIKeyHKGNZDJVIJYVNG-UHFFFAOYSA-N
XLogP0.91
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine (CID 43748172) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine is CC(NCC1CCOC1)c1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is HKGNZDJVIJYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9(13-7-10-4-6-17-8-10)12-15-14-11-3-2-5-16(11)12/h9-10,13H,2-8H2,1H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 236.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 43748172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).