1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione

C7H4Cl2N4S — CID 3034971

IUPAC1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2N4S/c8-5-2-1-4(3-6(5)9)13-7(14)10-11-12-13/h1-3H,(H,10,12,14)
InChIKeyCAFFRONNGPFZKV-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.63
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione

1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione (PubChem CID 3034971) has the molecular formula C7H4Cl2N4S and a molecular weight of 247.11 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione
PubChem CID3034971
Molecular FormulaC7H4Cl2N4S
Molecular Weight247.11 g/mol
Exact Mass245.95
IUPAC Name1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2N4S/c8-5-2-1-4(3-6(5)9)13-7(14)10-11-12-13/h1-3H,(H,10,12,14)
InChIKeyCAFFRONNGPFZKV-UHFFFAOYSA-N
XLogP2.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.63
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-(3,4-dichlorophenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione (CID 3034971) is 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione is S=c1nn[nH]n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione?
The InChIKey is CAFFRONNGPFZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N4S/c8-5-2-1-4(3-6(5)9)13-7(14)10-11-12-13/h1-3H,(H,10,12,14).
What are the key properties of 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione?
1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione has a molecular weight of 247.11 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 3034971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).