5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole

C15H12N6O5S — CID 90683162

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N6O5S/c1-26-14-4-2-11(3-5-14)19-15(16-17-18-19)27-9-10-6-12(20(22)23)8-13(7-10)21(24)25/h2-8H,9H2,1H3
InChIKeyMUPKTTKQZRQQIS-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.78
Rot. Bonds7

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole (PubChem CID 90683162) has the molecular formula C15H12N6O5S and a molecular weight of 388.37 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
PubChem CID90683162
Molecular FormulaC15H12N6O5S
Molecular Weight388.37 g/mol
Exact Mass388.06
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
SMILESCOc1ccc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N6O5S/c1-26-14-4-2-11(3-5-14)19-15(16-17-18-19)27-9-10-6-12(20(22)23)8-13(7-10)21(24)25/h2-8H,9H2,1H3
InChIKeyMUPKTTKQZRQQIS-UHFFFAOYSA-N
XLogP2.78
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole (CID 90683162) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole is COc1ccc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
The InChIKey is MUPKTTKQZRQQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O5S/c1-26-14-4-2-11(3-5-14)19-15(16-17-18-19)27-9-10-6-12(20(22)23)8-13(7-10)21(24)25/h2-8H,9H2,1H3.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole has a molecular weight of 388.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole is sourced from PubChem (CID 90683162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).