1-(3-chlorophenyl)-2H-tetrazole-5-thione

C7H5ClN4S — CID 736093

IUPAC1-(3-chlorophenyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1cccc(Cl)c1
InChIInChI=1S/C7H5ClN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
InChIKeyUNIAYRLZLPUWAB-UHFFFAOYSA-N
MW212.67 g/mol
LogP1.98
Rot. Bonds1

About 1-(3-chlorophenyl)-2H-tetrazole-5-thione

1-(3-chlorophenyl)-2H-tetrazole-5-thione (PubChem CID 736093) has the molecular formula C7H5ClN4S and a molecular weight of 212.67 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2H-tetrazole-5-thione
PubChem CID736093
Molecular FormulaC7H5ClN4S
Molecular Weight212.67 g/mol
Exact Mass211.99
IUPAC Name1-(3-chlorophenyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1cccc(Cl)c1
InChIInChI=1S/C7H5ClN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)
InChIKeyUNIAYRLZLPUWAB-UHFFFAOYSA-N
XLogP1.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3-chlorophenyl)-2H-tetrazole-5-thione (CID 736093) is 1-(3-chlorophenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3-chlorophenyl)-2H-tetrazole-5-thione is S=c1nn[nH]n1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2H-tetrazole-5-thione?
The InChIKey is UNIAYRLZLPUWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13).
What are the key properties of 1-(3-chlorophenyl)-2H-tetrazole-5-thione?
1-(3-chlorophenyl)-2H-tetrazole-5-thione has a molecular weight of 212.67 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 736093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).