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

C18H18N4O2S2 — CID 3713375

IUPAC1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESCOc1ccccc1C1NC(=S)N2C(c3ccccc3OC)NC(=S)N12
InChIInChI=1S/C18H18N4O2S2/c1-23-13-9-5-3-7-11(13)15-19-17(25)22-16(20-18(26)21(15)22)12-8-4-6-10-14(12)24-2/h3-10,15-16H,1-2H3,(H,19,25)(H,20,26)
InChIKeyGHBKWSHWQIPQLU-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.70
Rot. Bonds4

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

1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (PubChem CID 3713375) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1,5-bis(2-methoxyphenyl)-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-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
PubChem CID3713375
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
SMILESCOc1ccccc1C1NC(=S)N2C(c3ccccc3OC)NC(=S)N12
InChIInChI=1S/C18H18N4O2S2/c1-23-13-9-5-3-7-11(13)15-19-17(25)22-16(20-18(26)21(15)22)12-8-4-6-10-14(12)24-2/h3-10,15-16H,1-2H3,(H,19,25)(H,20,26)
InChIKeyGHBKWSHWQIPQLU-UHFFFAOYSA-N
XLogP2.70
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-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-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione (CID 3713375) is 1,5-bis(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is COc1ccccc1C1NC(=S)N2C(c3ccccc3OC)NC(=S)N12.
What is the InChIKey of 1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
The InChIKey is GHBKWSHWQIPQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-23-13-9-5-3-7-11(13)15-19-17(25)22-16(20-18(26)21(15)22)12-8-4-6-10-14(12)24-2/h3-10,15-16H,1-2H3,(H,19,25)(H,20,26).
What are the key properties of 1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione?
1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione has a molecular weight of 386.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-methoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione is sourced from PubChem (CID 3713375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).