5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C12H16N6S — CID 56689227

IUPAC5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cncc(N3CCCCCC3)n2)[nH][nH]1
InChIInChI=1S/C12H16N6S/c19-12-15-11(16-17-12)9-7-13-8-10(14-9)18-5-3-1-2-4-6-18/h7-8H,1-6H2,(H2,15,16,17,19)
InChIKeyRMAHCUIOBGQEBX-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.30
Rot. Bonds2

About 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 56689227) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID56689227
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cncc(N3CCCCCC3)n2)[nH][nH]1
InChIInChI=1S/C12H16N6S/c19-12-15-11(16-17-12)9-7-13-8-10(14-9)18-5-3-1-2-4-6-18/h7-8H,1-6H2,(H2,15,16,17,19)
InChIKeyRMAHCUIOBGQEBX-UHFFFAOYSA-N
XLogP2.30
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

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

Launch Full Analysis

Related Compounds

(6-piperidin-1-ylpyrazin-2-yl)methanol
CID 66468187
5-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428026
6-pyrrolidin-1-ylpyrazine-2-carbaldehyde
CID 87957649
6-pyrrolidin-1-ylpyrazine-2-carbothioamide
CID 1282528
ethane;methanol;2-methyl-6-pyrrolidin-1-ylpyrazine
CID 169251343
2-propan-2-yl-6-pyrrolidin-1-ylpyrazine
CID 58008643
piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728
2-phenyl-6-piperazin-1-ylpyrazine;hydrochloride
CID 90674681
3-(2-fluorophenyl)-5-(6-piperidin-1-ylpyrazin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 123624440
5-piperidin-1-yl-2H-1,2,4-triazin-3-one
CID 22694033
N'-hydroxy-6-pyrrolidin-1-ylpyrazine-2-carboximidamide
CID 135804087
5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 83814389

Frequently Asked Questions

What is the IUPAC name of 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 56689227) is 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2cncc(N3CCCCCC3)n2)[nH][nH]1.
What is the InChIKey of 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is RMAHCUIOBGQEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c19-12-15-11(16-17-12)9-7-13-8-10(14-9)18-5-3-1-2-4-6-18/h7-8H,1-6H2,(H2,15,16,17,19).
What are the key properties of 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 276.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(azepan-1-yl)pyrazin-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 56689227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).