5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole

C20H14N4O3S — CID 126478478

IUPAC5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole
SMILESCc1ccc(Sc2c([N+](=O)[O-])cc3c(cnn3-c3ccccc3)c2N=O)cc1
InChIInChI=1S/C20H14N4O3S/c1-13-7-9-15(10-8-13)28-20-18(24(26)27)11-17-16(19(20)22-25)12-21-23(17)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyGTVPFVJJIHJAGD-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.79
Rot. Bonds5

About 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole

5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole (PubChem CID 126478478) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole
PubChem CID126478478
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole
SMILESCc1ccc(Sc2c([N+](=O)[O-])cc3c(cnn3-c3ccccc3)c2N=O)cc1
InChIInChI=1S/C20H14N4O3S/c1-13-7-9-15(10-8-13)28-20-18(24(26)27)11-17-16(19(20)22-25)12-21-23(17)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyGTVPFVJJIHJAGD-UHFFFAOYSA-N
XLogP5.79
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 55.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole?
The IUPAC name of 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole (CID 126478478) is 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole.
What is the SMILES notation for 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole?
The canonical SMILES for 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole is Cc1ccc(Sc2c([N+](=O)[O-])cc3c(cnn3-c3ccccc3)c2N=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole?
The InChIKey is GTVPFVJJIHJAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-13-7-9-15(10-8-13)28-20-18(24(26)27)11-17-16(19(20)22-25)12-21-23(17)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole?
5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole has a molecular weight of 390.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfanyl-6-nitro-4-nitroso-1-phenylindazole is sourced from PubChem (CID 126478478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).