5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

C22H17ClN4S2 — CID 151224506

IUPAC5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1NC(c2ccccc2)(c2ccccc2Cl)N2C(=S)NC(c3ccccc3)N12
InChIInChI=1S/C22H17ClN4S2/c23-18-14-8-7-13-17(18)22(16-11-5-2-6-12-16)25-21(29)26-19(24-20(28)27(22)26)15-9-3-1-4-10-15/h1-14,19H,(H,24,28)(H,25,29)
InChIKeyNMZGWSYHYWBXHM-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.54
Rot. Bonds3

About 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 151224506) has the molecular formula C22H17ClN4S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID151224506
Molecular FormulaC22H17ClN4S2
Molecular Weight436.99 g/mol
Exact Mass436.06
IUPAC Name5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1NC(c2ccccc2)(c2ccccc2Cl)N2C(=S)NC(c3ccccc3)N12
InChIInChI=1S/C22H17ClN4S2/c23-18-14-8-7-13-17(18)22(16-11-5-2-6-12-16)25-21(29)26-19(24-20(28)27(22)26)15-9-3-1-4-10-15/h1-14,19H,(H,24,28)(H,25,29)
InChIKeyNMZGWSYHYWBXHM-UHFFFAOYSA-N
XLogP4.54
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.54
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 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The IUPAC name of 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 151224506) is 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.
What is the SMILES notation for 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The canonical SMILES for 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is S=C1NC(c2ccccc2)(c2ccccc2Cl)N2C(=S)NC(c3ccccc3)N12.
What is the InChIKey of 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is NMZGWSYHYWBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4S2/c23-18-14-8-7-13-17(18)22(16-11-5-2-6-12-16)25-21(29)26-19(24-20(28)27(22)26)15-9-3-1-4-10-15/h1-14,19H,(H,24,28)(H,25,29).
What are the key properties of 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 436.99 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1,5-diphenyl-2,6-dihydro-1H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 151224506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).