3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

C10H8N6O2S — CID 776828

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc3nc[nH]n23)cc1
InChIInChI=1S/C10H8N6O2S/c17-16(18)8-3-1-7(2-4-8)5-19-10-14-13-9-11-6-12-15(9)10/h1-4,6H,5H2,(H,11,12,13)
InChIKeyPVRDQCYQVDDFPR-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.65
Rot. Bonds4

About 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (PubChem CID 776828) has the molecular formula C10H8N6O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
PubChem CID776828
Molecular FormulaC10H8N6O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc3nc[nH]n23)cc1
InChIInChI=1S/C10H8N6O2S/c17-16(18)8-3-1-7(2-4-8)5-19-10-14-13-9-11-6-12-15(9)10/h1-4,6H,5H2,(H,11,12,13)
InChIKeyPVRDQCYQVDDFPR-UHFFFAOYSA-N
XLogP1.65
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (CID 776828) is 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole is O=[N+]([O-])c1ccc(CSc2nnc3nc[nH]n23)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The InChIKey is PVRDQCYQVDDFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O2S/c17-16(18)8-3-1-7(2-4-8)5-19-10-14-13-9-11-6-12-15(9)10/h1-4,6H,5H2,(H,11,12,13).
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole has a molecular weight of 276.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole is sourced from PubChem (CID 776828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).