5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole

C14H9N7O6S — CID 90683121

IUPAC5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9N7O6S/c22-19(23)11-3-1-2-10(6-11)18-14(15-16-17-18)28-8-9-4-5-12(20(24)25)7-13(9)21(26)27/h1-7H,8H2
InChIKeyPZBIXBLQGZDPHG-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.68
Rot. Bonds7

About 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole

5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole (PubChem CID 90683121) has the molecular formula C14H9N7O6S and a molecular weight of 403.34 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
PubChem CID90683121
Molecular FormulaC14H9N7O6S
Molecular Weight403.34 g/mol
Exact Mass403.03
IUPAC Name5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9N7O6S/c22-19(23)11-3-1-2-10(6-11)18-14(15-16-17-18)28-8-9-4-5-12(20(24)25)7-13(9)21(26)27/h1-7H,8H2
InChIKeyPZBIXBLQGZDPHG-UHFFFAOYSA-N
XLogP2.68
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 35189833
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole
CID 122191533

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole?
The IUPAC name of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole (CID 90683121) is 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole.
What is the SMILES notation for 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole?
The canonical SMILES for 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole is O=[N+]([O-])c1cccc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole?
The InChIKey is PZBIXBLQGZDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O6S/c22-19(23)11-3-1-2-10(6-11)18-14(15-16-17-18)28-8-9-4-5-12(20(24)25)7-13(9)21(26)27/h1-7H,8H2.
What are the key properties of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole?
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole has a molecular weight of 403.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole is sourced from PubChem (CID 90683121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).