7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

C17H15ClN4S2 — CID 3448293

IUPAC7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H15ClN4S2/c1-17(11-7-9-12(18)10-8-11)14-19-15(23)21(22(14)16(24)20-17)13-5-3-2-4-6-13/h2-10,14H,1H3,(H,19,23)(H,20,24)
InChIKeyBJJGFQPFYFJGRC-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.38
Rot. Bonds2

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

7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 3448293) has the molecular formula C17H15ClN4S2 and a molecular weight of 374.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID3448293
Molecular FormulaC17H15ClN4S2
Molecular Weight374.92 g/mol
Exact Mass374.04
IUPAC Name7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H15ClN4S2/c1-17(11-7-9-12(18)10-8-11)14-19-15(23)21(22(14)16(24)20-17)13-5-3-2-4-6-13/h2-10,14H,1H3,(H,19,23)(H,20,24)
InChIKeyBJJGFQPFYFJGRC-UHFFFAOYSA-N
XLogP3.38
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.38
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-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 3448293) is 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1.
What is the InChIKey of 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is BJJGFQPFYFJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S2/c1-17(11-7-9-12(18)10-8-11)14-19-15(23)21(22(14)16(24)20-17)13-5-3-2-4-6-13/h2-10,14H,1H3,(H,19,23)(H,20,24).
What are the key properties of 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 374.92 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 3448293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).