1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

C16H12Cl2N4S2 — CID 21226050

IUPAC1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1NC(c2ccccc2Cl)N2C(=S)NC(c3ccccc3Cl)N12
InChIInChI=1S/C16H12Cl2N4S2/c17-11-7-3-1-5-9(11)13-19-15(23)22-14(20-16(24)21(13)22)10-6-2-4-8-12(10)18/h1-8,13-14H,(H,19,23)(H,20,24)
InChIKeyPJDDFKGDNUTITH-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.99
Rot. Bonds2

About 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 21226050) has the molecular formula C16H12Cl2N4S2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.

Molecular Properties

Compound Name1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID21226050
Molecular FormulaC16H12Cl2N4S2
Molecular Weight395.34 g/mol
Exact Mass393.99
IUPAC Name1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1NC(c2ccccc2Cl)N2C(=S)NC(c3ccccc3Cl)N12
InChIInChI=1S/C16H12Cl2N4S2/c17-11-7-3-1-5-9(11)13-19-15(23)22-14(20-16(24)21(13)22)10-6-2-4-8-12(10)18/h1-8,13-14H,(H,19,23)(H,20,24)
InChIKeyPJDDFKGDNUTITH-UHFFFAOYSA-N
XLogP3.99
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.99
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 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The IUPAC name of 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 21226050) is 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.
What is the SMILES notation for 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The canonical SMILES for 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is S=C1NC(c2ccccc2Cl)N2C(=S)NC(c3ccccc3Cl)N12.
What is the InChIKey of 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is PJDDFKGDNUTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4S2/c17-11-7-3-1-5-9(11)13-19-15(23)22-14(20-16(24)21(13)22)10-6-2-4-8-12(10)18/h1-8,13-14H,(H,19,23)(H,20,24).
What are the key properties of 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 395.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-chlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 21226050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).