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

C7H3Cl2FN4S — CID 107576060

IUPAC1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione
SMILESFc1c(Cl)cc(-n2[nH]nnc2=S)cc1Cl
InChIInChI=1S/C7H3Cl2FN4S/c8-4-1-3(2-5(9)6(4)10)14-7(15)11-12-13-14/h1-2H,(H,11,13,15)
InChIKeyAGBVXHWOXVWLHF-UHFFFAOYSA-N
MW265.10 g/mol
LogP2.77
Rot. Bonds1

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

1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione (PubChem CID 107576060) has the molecular formula C7H3Cl2FN4S and a molecular weight of 265.10 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione
PubChem CID107576060
Molecular FormulaC7H3Cl2FN4S
Molecular Weight265.10 g/mol
Exact Mass263.94
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione
SMILESFc1c(Cl)cc(-n2[nH]nnc2=S)cc1Cl
InChIInChI=1S/C7H3Cl2FN4S/c8-4-1-3(2-5(9)6(4)10)14-7(15)11-12-13-14/h1-2H,(H,11,13,15)
InChIKeyAGBVXHWOXVWLHF-UHFFFAOYSA-N
XLogP2.77
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione (CID 107576060) is 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione is Fc1c(Cl)cc(-n2[nH]nnc2=S)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione?
The InChIKey is AGBVXHWOXVWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2FN4S/c8-4-1-3(2-5(9)6(4)10)14-7(15)11-12-13-14/h1-2H,(H,11,13,15).
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione?
1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione has a molecular weight of 265.10 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorophenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 107576060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).