3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione

C15H18N4S2 — CID 86038818

IUPAC3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione
SMILESS=C1NC2N(C(=S)NC23CCCCC3)N1c1ccccc1
InChIInChI=1S/C15H18N4S2/c20-13-16-12-15(9-5-2-6-10-15)17-14(21)19(12)18(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,20)(H,17,21)
InChIKeyOODZXJVIUJSBSS-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.52
Rot. Bonds1

About 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione

3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione (PubChem CID 86038818) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione.

Molecular Properties

Compound Name3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione
PubChem CID86038818
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione
SMILESS=C1NC2N(C(=S)NC23CCCCC3)N1c1ccccc1
InChIInChI=1S/C15H18N4S2/c20-13-16-12-15(9-5-2-6-10-15)17-14(21)19(12)18(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,20)(H,17,21)
InChIKeyOODZXJVIUJSBSS-UHFFFAOYSA-N
XLogP2.52
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione?
The IUPAC name of 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione (CID 86038818) is 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione.
What is the SMILES notation for 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione?
The canonical SMILES for 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione is S=C1NC2N(C(=S)NC23CCCCC3)N1c1ccccc1.
What is the InChIKey of 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione?
The InChIKey is OODZXJVIUJSBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c20-13-16-12-15(9-5-2-6-10-15)17-14(21)19(12)18(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,20)(H,17,21).
What are the key properties of 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione?
3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione has a molecular weight of 318.47 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione is sourced from PubChem (CID 86038818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).