7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

C12H14N4S2 — CID 15853359

IUPAC7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C12H14N4S2/c1-12(2)9-13-10(17)15(16(9)11(18)14-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,17)(H,14,18)
InChIKeyRMLZEVVQTMRBBN-UHFFFAOYSA-N
MW278.41 g/mol
LogP1.59
Rot. Bonds1

About 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 15853359) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID15853359
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C12H14N4S2/c1-12(2)9-13-10(17)15(16(9)11(18)14-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,17)(H,14,18)
InChIKeyRMLZEVVQTMRBBN-UHFFFAOYSA-N
XLogP1.59
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione with MolForge

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Related Compounds

2-Phenyl-5-propyl-1,2,4-triazolidine-3-thione
CID 2844968
2-Imidazolidinethione, 4,4-dimethyl-1-phenyl-
CID 3032899
7-methyl-3,7-diphenyldihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5(3H,6H)-dithione
CID 3849333
5-Methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 12111150
5-Ethyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 85822288
N-Phenyl-2-thioxo-1-imidazolidinecarbothioamide
CID 3005452
2-Phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
CID 2832343
7,7,7a-Trimethyl-3-phenyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 10968327
1-Phenyl-3-(2-sulfanylideneimidazolidin-1-yl)thiourea
CID 85888654
3-phenylspiro[6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-7,1'-cyclohexane]-2,5-dithione
CID 86038818
3-(4-Chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 134876960
7,7,7a-Trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 134877030

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 15853359) is 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is CC1(C)NC(=S)N2C1NC(=S)N2c1ccccc1.
What is the InChIKey of 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is RMLZEVVQTMRBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-12(2)9-13-10(17)15(16(9)11(18)14-12)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 278.41 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 15853359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).