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

C7H5N5O2S — CID 4017830

IUPAC1-(4-nitrophenyl)-2H-tetrazole-5-thione
SMILESO=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C7H5N5O2S/c13-12(14)6-3-1-5(2-4-6)11-7(15)8-9-10-11/h1-4H,(H,8,10,15)
InChIKeyHULJXMCAQUUEKF-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.23
Rot. Bonds2

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

1-(4-nitrophenyl)-2H-tetrazole-5-thione (PubChem CID 4017830) has the molecular formula C7H5N5O2S and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2H-tetrazole-5-thione
PubChem CID4017830
Molecular FormulaC7H5N5O2S
Molecular Weight223.22 g/mol
Exact Mass223.02
IUPAC Name1-(4-nitrophenyl)-2H-tetrazole-5-thione
SMILESO=[N+]([O-])c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C7H5N5O2S/c13-12(14)6-3-1-5(2-4-6)11-7(15)8-9-10-11/h1-4H,(H,8,10,15)
InChIKeyHULJXMCAQUUEKF-UHFFFAOYSA-N
XLogP1.23
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-Phenyl-5-mercaptotetrazole
CID 690730
(p-Nitrophenyl)thiourea
CID 2760234
N-(4-Nitrophenyl)hydrazinecarbothioamide
CID 5170924
2-(4-nitrophenyl)-N-phenylhydrazinecarbothioamide
CID 4230055
N-(4-fluorophenyl)-2-(4-nitrophenyl)hydrazinecarbothioamide
CID 3127155
1-(2-Fluoro-phenyl)-1H-tetrazole-5-thiol
CID 781875
1-(4-fluorophenyl)-1H-tetrazole-5-thiol
CID 806436
5,5-Diethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 100601299
1-(3-fluorophenyl)-1H-tetrazole-5-thiol
CID 4961994
1,2-Dihydro-1-(p-nitrophenyl)-5H-tetrazol-5-one
CID 135439253
1-Phenyl-4-(4-nitrophenyl)thiosemicarbazide
CID 8619987
1-(2-Nitrophenyl)-1h-tetrazole-5-thiol
CID 13639925

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 4017830) 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.
What is the InChIKey of 1-(4-nitrophenyl)-2H-tetrazole-5-thione?
The InChIKey is HULJXMCAQUUEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O2S/c13-12(14)6-3-1-5(2-4-6)11-7(15)8-9-10-11/h1-4H,(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 223.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 4017830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).