6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H21N5 — CID 102682003

IUPAC6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCn1ncnc1CN1CC2CCCNC2C1
InChIInChI=1S/C12H21N5/c1-2-17-12(14-9-15-17)8-16-6-10-4-3-5-13-11(10)7-16/h9-11,13H,2-8H2,1H3
InChIKeyAPEMSWKVLGIKBQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.48
Rot. Bonds3

About 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682003) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682003
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCn1ncnc1CN1CC2CCCNC2C1
InChIInChI=1S/C12H21N5/c1-2-17-12(14-9-15-17)8-16-6-10-4-3-5-13-11(10)7-16/h9-11,13H,2-8H2,1H3
InChIKeyAPEMSWKVLGIKBQ-UHFFFAOYSA-N
XLogP0.48
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682003) is 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCn1ncnc1CN1CC2CCCNC2C1.
What is the InChIKey of 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is APEMSWKVLGIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-2-17-12(14-9-15-17)8-16-6-10-4-3-5-13-11(10)7-16/h9-11,13H,2-8H2,1H3.
What are the key properties of 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 235.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).