5-methylsulfinyl-1-(4-nitrophenyl)tetrazole

C8H7N5O3S — CID 5306304

IUPAC5-methylsulfinyl-1-(4-nitrophenyl)tetrazole
SMILESCS(=O)c1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N5O3S/c1-17(16)8-9-10-11-12(8)6-2-4-7(5-3-6)13(14)15/h2-5H,1H3
InChIKeyAKJSVTHNLTXJPB-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.31
Rot. Bonds3

About 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole

5-methylsulfinyl-1-(4-nitrophenyl)tetrazole (PubChem CID 5306304) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-methylsulfinyl-1-(4-nitrophenyl)tetrazole
PubChem CID5306304
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name5-methylsulfinyl-1-(4-nitrophenyl)tetrazole
SMILESCS(=O)c1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N5O3S/c1-17(16)8-9-10-11-12(8)6-2-4-7(5-3-6)13(14)15/h2-5H,1H3
InChIKeyAKJSVTHNLTXJPB-UHFFFAOYSA-N
XLogP0.31
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.31
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-methylsulfinyl-1-(4-nitrophenyl)tetrazole?
The IUPAC name of 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole (CID 5306304) is 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole?
The canonical SMILES for 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole is CS(=O)c1nnnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole?
The InChIKey is AKJSVTHNLTXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c1-17(16)8-9-10-11-12(8)6-2-4-7(5-3-6)13(14)15/h2-5H,1H3.
What are the key properties of 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole?
5-methylsulfinyl-1-(4-nitrophenyl)tetrazole has a molecular weight of 253.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfinyl-1-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 5306304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).