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

C11H18N4 — CID 25323424

IUPAC3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCc2nnc([C@H]3CCCN3)n2CC1
InChIInChI=1S/C11H18N4/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9/h9,12H,1-8H2/t9-/m1/s1
InChIKeyDYMCNSVJJVMPOO-SECBINFHSA-N
MW206.29 g/mol
LogP1.43
Rot. Bonds1

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

3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 25323424) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID25323424
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1CCc2nnc([C@H]3CCCN3)n2CC1
InChIInChI=1S/C11H18N4/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9/h9,12H,1-8H2/t9-/m1/s1
InChIKeyDYMCNSVJJVMPOO-SECBINFHSA-N
XLogP1.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 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 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 25323424) is 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is C1CCc2nnc([C@H]3CCCN3)n2CC1.
What is the InChIKey of 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is DYMCNSVJJVMPOO-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4/c1-2-6-10-13-14-11(15(10)8-3-1)9-5-4-7-12-9/h9,12H,1-8H2/t9-/m1/s1.
What are the key properties of 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 206.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 25323424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).