7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione

C13H16N4S2 — CID 10968327

IUPAC7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2N(c3ccccc3)C(=S)NC21C
InChIInChI=1S/C13H16N4S2/c1-12(2)13(3)15-10(18)16(17(13)11(19)14-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,19)(H,15,18)
InChIKeyYGDWZNVNJPCLCD-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.98
Rot. Bonds1

About 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione

7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 10968327) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID10968327
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC Name7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2N(c3ccccc3)C(=S)NC21C
InChIInChI=1S/C13H16N4S2/c1-12(2)13(3)15-10(18)16(17(13)11(19)14-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,19)(H,15,18)
InChIKeyYGDWZNVNJPCLCD-UHFFFAOYSA-N
XLogP1.98
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.98
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 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 10968327) is 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is CC1(C)NC(=S)N2N(c3ccccc3)C(=S)NC21C.
What is the InChIKey of 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is YGDWZNVNJPCLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c1-12(2)13(3)15-10(18)16(17(13)11(19)14-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,19)(H,15,18).
What are the key properties of 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 292.43 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7a-trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 10968327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).