5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione

C8H3Cl2N3OS — CID 53327690

IUPAC5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione
SMILESS=c1[nH]nc2oc3c(Cl)cc(Cl)cc3n12
InChIInChI=1S/C8H3Cl2N3OS/c9-3-1-4(10)6-5(2-3)13-7(14-6)11-12-8(13)15/h1-2H,(H,12,15)
InChIKeyLUTUKSMSIDEQRU-UHFFFAOYSA-N
MW260.11 g/mol
LogP3.44
Rot. Bonds

About 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione

5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione (PubChem CID 53327690) has the molecular formula C8H3Cl2N3OS and a molecular weight of 260.11 g/mol. Its IUPAC name is 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione.

Molecular Properties

Compound Name5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione
PubChem CID53327690
Molecular FormulaC8H3Cl2N3OS
Molecular Weight260.11 g/mol
Exact Mass258.94
IUPAC Name5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione
SMILESS=c1[nH]nc2oc3c(Cl)cc(Cl)cc3n12
InChIInChI=1S/C8H3Cl2N3OS/c9-3-1-4(10)6-5(2-3)13-7(14-6)11-12-8(13)15/h1-2H,(H,12,15)
InChIKeyLUTUKSMSIDEQRU-UHFFFAOYSA-N
XLogP3.44
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione?
The IUPAC name of 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione (CID 53327690) is 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione.
What is the SMILES notation for 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione?
The canonical SMILES for 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione is S=c1[nH]nc2oc3c(Cl)cc(Cl)cc3n12.
What is the InChIKey of 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione?
The InChIKey is LUTUKSMSIDEQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2N3OS/c9-3-1-4(10)6-5(2-3)13-7(14-6)11-12-8(13)15/h1-2H,(H,12,15).
What are the key properties of 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione?
5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione has a molecular weight of 260.11 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2H-[1,2,4]triazolo[3,4-b][1,3]benzoxazole-1-thione is sourced from PubChem (CID 53327690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).