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

C16H10Cl4N4S2 — CID 3443240

IUPAC1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1NC(c2ccc(Cl)cc2Cl)N2C(=S)NC(c3ccc(Cl)cc3Cl)N12
InChIInChI=1S/C16H10Cl4N4S2/c17-7-1-3-9(11(19)5-7)13-21-15(25)24-14(22-16(26)23(13)24)10-4-2-8(18)6-12(10)20/h1-6,13-14H,(H,21,25)(H,22,26)
InChIKeyMAJJHKZWILAELO-UHFFFAOYSA-N
MW464.23 g/mol
LogP5.29
Rot. Bonds2

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

1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 3443240) has the molecular formula C16H10Cl4N4S2 and a molecular weight of 464.23 g/mol. Its IUPAC name is 1,5-bis(2,4-dichlorophenyl)-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(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID3443240
Molecular FormulaC16H10Cl4N4S2
Molecular Weight464.23 g/mol
Exact Mass461.91
IUPAC Name1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1NC(c2ccc(Cl)cc2Cl)N2C(=S)NC(c3ccc(Cl)cc3Cl)N12
InChIInChI=1S/C16H10Cl4N4S2/c17-7-1-3-9(11(19)5-7)13-21-15(25)24-14(22-16(26)23(13)24)10-4-2-8(18)6-12(10)20/h1-6,13-14H,(H,21,25)(H,22,26)
InChIKeyMAJJHKZWILAELO-UHFFFAOYSA-N
XLogP5.29
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.23
LogP ≤ 55.29
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(2,4-dichlorophenyl)-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(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 3443240) is 1,5-bis(2,4-dichlorophenyl)-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(2,4-dichlorophenyl)-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(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is S=C1NC(c2ccc(Cl)cc2Cl)N2C(=S)NC(c3ccc(Cl)cc3Cl)N12.
What is the InChIKey of 1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is MAJJHKZWILAELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N4S2/c17-7-1-3-9(11(19)5-7)13-21-15(25)24-14(22-16(26)23(13)24)10-4-2-8(18)6-12(10)20/h1-6,13-14H,(H,21,25)(H,22,26).
What are the key properties of 1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 464.23 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,4-dichlorophenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 3443240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).