8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene

C15H12N6O2S — CID 10315192

IUPAC8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCN1C(c2ccccc2)=NC2=S1N(c1ccc([N+](=O)[O-])cc1)N=N2
InChIInChI=1S/C15H12N6O2S/c1-19-14(11-5-3-2-4-6-11)16-15-17-18-20(24(15)19)12-7-9-13(10-8-12)21(22)23/h2-10H,1H3
InChIKeyKYMCDUJVWUXMFU-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.36
Rot. Bonds3

About 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene

8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 10315192) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID10315192
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCN1C(c2ccccc2)=NC2=S1N(c1ccc([N+](=O)[O-])cc1)N=N2
InChIInChI=1S/C15H12N6O2S/c1-19-14(11-5-3-2-4-6-11)16-15-17-18-20(24(15)19)12-7-9-13(10-8-12)21(22)23/h2-10H,1H3
InChIKeyKYMCDUJVWUXMFU-UHFFFAOYSA-N
XLogP3.36
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
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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Related Compounds

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CID 631783
(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-diphenyltriazol-1-ium-1-yl]azanide
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(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
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CID 122229636
1-methyl-5-nitroazonine
CID 144831844

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 10315192) is 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene is CN1C(c2ccccc2)=NC2=S1N(c1ccc([N+](=O)[O-])cc1)N=N2.
What is the InChIKey of 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is KYMCDUJVWUXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c1-19-14(11-5-3-2-4-6-11)16-15-17-18-20(24(15)19)12-7-9-13(10-8-12)21(22)23/h2-10H,1H3.
What are the key properties of 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene?
8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 340.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 10315192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).