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

C17H14Cl2N4S2 — CID 3536010

IUPAC7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(c2ccc(Cl)c(Cl)c2)NC(=S)N2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H14Cl2N4S2/c1-17(10-7-8-12(18)13(19)9-10)14-20-15(24)22(23(14)16(25)21-17)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,20,24)(H,21,25)
InChIKeyQOBWRFJBVDPEJL-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.03
Rot. Bonds2

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

7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 3536010) has the molecular formula C17H14Cl2N4S2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID3536010
Molecular FormulaC17H14Cl2N4S2
Molecular Weight409.37 g/mol
Exact Mass408.00
IUPAC Name7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(c2ccc(Cl)c(Cl)c2)NC(=S)N2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H14Cl2N4S2/c1-17(10-7-8-12(18)13(19)9-10)14-20-15(24)22(23(14)16(25)21-17)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,20,24)(H,21,25)
InChIKeyQOBWRFJBVDPEJL-UHFFFAOYSA-N
XLogP4.03
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.03
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-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 3536010) is 7-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is CC1(c2ccc(Cl)c(Cl)c2)NC(=S)N2C1NC(=S)N2c1ccccc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is QOBWRFJBVDPEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4S2/c1-17(10-7-8-12(18)13(19)9-10)14-20-15(24)22(23(14)16(25)21-17)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,20,24)(H,21,25).
What are the key properties of 7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 409.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-7-methyl-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 3536010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).