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

C13H15N5O2S2 — CID 134877030

IUPAC7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2N(c3ccc([N+](=O)[O-])cc3)C(=S)NC21C
InChIInChI=1S/C13H15N5O2S2/c1-12(2)13(3)15-10(21)16(17(13)11(22)14-12)8-4-6-9(7-5-8)18(19)20/h4-7H,1-3H3,(H,14,22)(H,15,21)
InChIKeySWEFMQPOKLUZBY-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.89
Rot. Bonds2

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

7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 134877030) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID134877030
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2N(c3ccc([N+](=O)[O-])cc3)C(=S)NC21C
InChIInChI=1S/C13H15N5O2S2/c1-12(2)13(3)15-10(21)16(17(13)11(22)14-12)8-4-6-9(7-5-8)18(19)20/h4-7H,1-3H3,(H,14,22)(H,15,21)
InChIKeySWEFMQPOKLUZBY-UHFFFAOYSA-N
XLogP1.89
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 134877030) is 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is CC1(C)NC(=S)N2N(c3ccc([N+](=O)[O-])cc3)C(=S)NC21C.
What is the InChIKey of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is SWEFMQPOKLUZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-12(2)13(3)15-10(21)16(17(13)11(22)14-12)8-4-6-9(7-5-8)18(19)20/h4-7H,1-3H3,(H,14,22)(H,15,21).
What are the key properties of 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 337.43 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 134877030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).