5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole

C14H10N6O4S — CID 15272328

IUPAC5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(CSc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4S/c21-19(22)12-7-6-10(13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyOGGIIAQSLKFDHI-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.77
Rot. Bonds6

About 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole

5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole (PubChem CID 15272328) has the molecular formula C14H10N6O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
PubChem CID15272328
Molecular FormulaC14H10N6O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Name5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(CSc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4S/c21-19(22)12-7-6-10(13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyOGGIIAQSLKFDHI-UHFFFAOYSA-N
XLogP2.77
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-(benzylsulfanyl)-1-phenyl-1H-1,2,3,4-tetrazole
CID 684006
1H-Tetrazole, 5-[[(3,5-dinitrophenyl)methyl]thio]-1-phenyl-
CID 3086137
N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
CID 11646959
1-Benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683126
1-(4-Bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683166
1-(4-Chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683167
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-[(3,4-Dichlorophenyl)methylsulfanyl]-1-(3,5-dinitrophenyl)tetrazole
CID 137633089
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
5-[(4-Chlorophenyl)methylsulfanyl]-1-(3,5-dinitrophenyl)tetrazole
CID 137661777
1-Cyclohexyl-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683118
5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1-phenyl-1H-tetrazole
CID 1962808

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole (CID 15272328) is 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole is O=[N+]([O-])c1ccc(CSc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The InChIKey is OGGIIAQSLKFDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4S/c21-19(22)12-7-6-10(13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole has a molecular weight of 358.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 15272328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).