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

C16H14N4S2 — CID 911948

IUPAC(1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1N[C@H](c2ccccc2)N2C(=S)N[C@H](c3ccccc3)N12
InChIInChI=1S/C16H14N4S2/c21-15-17-13(11-7-3-1-4-8-11)19-16(22)18-14(20(15)19)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,21)(H,18,22)/t13-,14-/m0/s1
InChIKeyLRGBKQAXMKYMHJ-KBPBESRZSA-N
MW326.45 g/mol
LogP2.68
Rot. Bonds2

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

(1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 911948) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.

Molecular Properties

Compound Name(1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID911948
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name(1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1N[C@H](c2ccccc2)N2C(=S)N[C@H](c3ccccc3)N12
InChIInChI=1S/C16H14N4S2/c21-15-17-13(11-7-3-1-4-8-11)19-16(22)18-14(20(15)19)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,21)(H,18,22)/t13-,14-/m0/s1
InChIKeyLRGBKQAXMKYMHJ-KBPBESRZSA-N
XLogP2.68
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.68
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 (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The IUPAC name of (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 911948) is (1S,5S)-1,5-diphenyl-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 (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The canonical SMILES for (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is S=C1N[C@H](c2ccccc2)N2C(=S)N[C@H](c3ccccc3)N12.
What is the InChIKey of (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is LRGBKQAXMKYMHJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H14N4S2/c21-15-17-13(11-7-3-1-4-8-11)19-16(22)18-14(20(15)19)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,21)(H,18,22)/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
(1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 326.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-diphenyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 911948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).