1-(4-nitrophenyl)-2H-tetrazole-5-thione

C14H10N10O4S2 — CID 141382475

IUPAC1-(4-nitrophenyl)-2H-tetrazole-5-thione
SMILESO=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1.O=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/2C7H5N5O2S/c2*13-12(14)6-3-1-5(2-4-6)11-7(15)8-9-10-11/h2*1-4H,(H,8,10,15)
InChIKeyDVBJGSFPNNRFGJ-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-nitrophenyl)-2H-tetrazole-5-thione

1-(4-nitrophenyl)-2H-tetrazole-5-thione (PubChem CID 141382475) has the molecular formula C14H10N10O4S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2H-tetrazole-5-thione
PubChem CID141382475
Molecular FormulaC14H10N10O4S2
Molecular Weight446.43 g/mol
Exact Mass446.03
IUPAC Name1-(4-nitrophenyl)-2H-tetrazole-5-thione
SMILESO=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1.O=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/2C7H5N5O2S/c2*13-12(14)6-3-1-5(2-4-6)11-7(15)8-9-10-11/h2*1-4H,(H,8,10,15)
InChIKeyDVBJGSFPNNRFGJ-UHFFFAOYSA-N
XLogP2.47
TPSA179.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylphenyl)-2H-tetrazole-5-thione
CID 2349017
3-(4-nitrophenyl)-1H-imidazole-2-thione
CID 2760201
2-(4-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]-2,3-dihydrotetrazol-5-yl]-1H-pyrazole-3-thione
CID 90028911
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione
CID 174603332
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
CID 59711141
CID 59711141
7-nitro-1-(4-nitrophenyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 137234356
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4-nitropyridine;hydrate
CID 132647818
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-nitrophenyl)-2H-tetrazole-5-thione (CID 141382475) is 1-(4-nitrophenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-nitrophenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-nitrophenyl)-2H-tetrazole-5-thione is O=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1.O=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2H-tetrazole-5-thione?
The InChIKey is DVBJGSFPNNRFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5N5O2S/c2*13-12(14)6-3-1-5(2-4-6)11-7(15)8-9-10-11/h2*1-4H,(H,8,10,15).
What are the key properties of 1-(4-nitrophenyl)-2H-tetrazole-5-thione?
1-(4-nitrophenyl)-2H-tetrazole-5-thione has a molecular weight of 446.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 141382475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).