2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione

C9H5N5O3S — CID 172636120

IUPAC2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
SMILESO=[N+]([O-])c1cccc(-c2nn3[nH]c(=S)nc3o2)c1
InChIInChI=1S/C9H5N5O3S/c15-14(16)6-3-1-2-5(4-6)7-11-13-9(17-7)10-8(18)12-13/h1-4H,(H,12,18)
InChIKeyYXRULBFMODABTG-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.96
Rot. Bonds2

About 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione

2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione (PubChem CID 172636120) has the molecular formula C9H5N5O3S and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione.

Molecular Properties

Compound Name2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
PubChem CID172636120
Molecular FormulaC9H5N5O3S
Molecular Weight263.24 g/mol
Exact Mass263.01
IUPAC Name2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
SMILESO=[N+]([O-])c1cccc(-c2nn3[nH]c(=S)nc3o2)c1
InChIInChI=1S/C9H5N5O3S/c15-14(16)6-3-1-2-5(4-6)7-11-13-9(17-7)10-8(18)12-13/h1-4H,(H,12,18)
InChIKeyYXRULBFMODABTG-UHFFFAOYSA-N
XLogP1.96
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The IUPAC name of 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione (CID 172636120) is 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione.
What is the SMILES notation for 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The canonical SMILES for 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione is O=[N+]([O-])c1cccc(-c2nn3[nH]c(=S)nc3o2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
The InChIKey is YXRULBFMODABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O3S/c15-14(16)6-3-1-2-5(4-6)7-11-13-9(17-7)10-8(18)12-13/h1-4H,(H,12,18).
What are the key properties of 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione?
2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione has a molecular weight of 263.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione is sourced from PubChem (CID 172636120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).