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

C14H9N7O7S — CID 90683201

IUPAC5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2S(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N7O7S/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)29(28)8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2
InChIKeyAFJSNXDKYVNCJY-UHFFFAOYSA-N
MW419.34 g/mol
LogP1.69
Rot. Bonds7

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

5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole (PubChem CID 90683201) has the molecular formula C14H9N7O7S and a molecular weight of 419.34 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole
PubChem CID90683201
Molecular FormulaC14H9N7O7S
Molecular Weight419.34 g/mol
Exact Mass419.03
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2S(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N7O7S/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)29(28)8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2
InChIKeyAFJSNXDKYVNCJY-UHFFFAOYSA-N
XLogP1.69
TPSA190.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 51.69
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

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
CID 19935790
N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085127
1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
CID 154719238
5-(2,2-diphenylethenyl)-1-(4-nitrophenyl)tetrazole
CID 122207433
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
CID 2825330
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole (CID 90683201) is 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2S(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole?
The InChIKey is AFJSNXDKYVNCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O7S/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)29(28)8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole?
5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole has a molecular weight of 419.34 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 90683201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).