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

C14H9N7O6S — CID 90683173

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N7O6S/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)28-8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2
InChIKeyFKDOBJZOIHERRM-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.68
Rot. Bonds7

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

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole (PubChem CID 90683173) has the molecular formula C14H9N7O6S and a molecular weight of 403.34 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
PubChem CID90683173
Molecular FormulaC14H9N7O6S
Molecular Weight403.34 g/mol
Exact Mass403.03
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N7O6S/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)28-8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2
InChIKeyFKDOBJZOIHERRM-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

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole
CID 90683163
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole
CID 90683201
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634
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
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole (CID 90683173) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole?
The InChIKey is FKDOBJZOIHERRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O6S/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)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)methylsulfanyl]-1-(4-nitrophenyl)tetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-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-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 90683173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).