5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole

C14H10N6O4S — CID 3086137

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyGLYYPVZSSUURQB-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.77
Rot. Bonds6

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole (PubChem CID 3086137) has the molecular formula C14H10N6O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
PubChem CID3086137
Molecular FormulaC14H10N6O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyGLYYPVZSSUURQB-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
1-phenyl-5-phenylmethanesulfonyl-1H-1,2,3,4-tetrazole
CID 6618807
1-Cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683127
5-(3,5-Dinitrophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]tetrazole
CID 137655318
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-hexyl-tetrazole
CID 90683125
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
1-(3,4-Dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683168
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-[(3,4-Dichlorophenyl)methylsulfanyl]-1-(3,5-dinitrophenyl)tetrazole
CID 137633089
1-Benzyl-5-(3,5-dinitrophenyl)sulfanyltetrazole
CID 137640685

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole (CID 3086137) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole is O=[N+]([O-])c1cc(CSc2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
The InChIKey is GLYYPVZSSUURQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4S/c21-19(22)12-6-10(7-13(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-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole?
5-[(3,5-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-[(3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 3086137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).