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

C15H11N7O6S — CID 122191523

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H11N7O6S/c23-20(24)12-3-1-10(2-4-12)8-19-15(16-17-18-19)29-9-11-5-13(21(25)26)7-14(6-11)22(27)28/h1-7H,8-9H2
InChIKeyVVIKRHUCQUNBSK-UHFFFAOYSA-N
MW417.36 g/mol
LogP2.74
Rot. Bonds8

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

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole (PubChem CID 122191523) has the molecular formula C15H11N7O6S and a molecular weight of 417.36 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole
PubChem CID122191523
Molecular FormulaC15H11N7O6S
Molecular Weight417.36 g/mol
Exact Mass417.05
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(Cn2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H11N7O6S/c23-20(24)12-3-1-10(2-4-12)8-19-15(16-17-18-19)29-9-11-5-13(21(25)26)7-14(6-11)22(27)28/h1-7H,8-9H2
InChIKeyVVIKRHUCQUNBSK-UHFFFAOYSA-N
XLogP2.74
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole (CID 122191523) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole is O=[N+]([O-])c1ccc(Cn2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole?
The InChIKey is VVIKRHUCQUNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O6S/c23-20(24)12-3-1-10(2-4-12)8-19-15(16-17-18-19)29-9-11-5-13(21(25)26)7-14(6-11)22(27)28/h1-7H,8-9H2.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole has a molecular weight of 417.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-[(4-nitrophenyl)methyl]tetrazole is sourced from PubChem (CID 122191523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).