(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione

C18H14N4O4S2 — CID 39320078

IUPAC(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1N[C@@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@H](c3ccc4c(c3)OCO4)N12
InChIInChI=1S/C18H14N4O4S2/c27-17-19-15(9-1-3-11-13(5-9)25-7-23-11)21-18(28)20-16(22(17)21)10-2-4-12-14(6-10)26-8-24-12/h1-6,15-16H,7-8H2,(H,19,27)(H,20,28)/t15-,16+
InChIKeyZIZHXWVTJPAWMN-IYBDPMFKSA-N
MW414.47 g/mol
LogP2.14
Rot. Bonds2

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

(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 39320078) has the molecular formula C18H14N4O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione.

Molecular Properties

Compound Name(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID39320078
Molecular FormulaC18H14N4O4S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC Name(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESS=C1N[C@@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@H](c3ccc4c(c3)OCO4)N12
InChIInChI=1S/C18H14N4O4S2/c27-17-19-15(9-1-3-11-13(5-9)25-7-23-11)21-18(28)20-16(22(17)21)10-2-4-12-14(6-10)26-8-24-12/h1-6,15-16H,7-8H2,(H,19,27)(H,20,28)/t15-,16+
InChIKeyZIZHXWVTJPAWMN-IYBDPMFKSA-N
XLogP2.14
TPSA67.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The IUPAC name of (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 39320078) is (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-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 (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The canonical SMILES for (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is S=C1N[C@@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@H](c3ccc4c(c3)OCO4)N12.
What is the InChIKey of (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is ZIZHXWVTJPAWMN-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H14N4O4S2/c27-17-19-15(9-1-3-11-13(5-9)25-7-23-11)21-18(28)20-16(22(17)21)10-2-4-12-14(6-10)26-8-24-12/h1-6,15-16H,7-8H2,(H,19,27)(H,20,28)/t15-,16+.
What are the key properties of (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
(1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 414.47 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,5-bis(1,3-benzodioxol-5-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 39320078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).