4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C8H5ClFN3S — CID 61470157

IUPAC4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(-n2cn[nH]c2=S)ccc1Cl
InChIInChI=1S/C8H5ClFN3S/c9-6-2-1-5(3-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyCENNIBUQOINTPZ-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.72
Rot. Bonds1

About 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 61470157) has the molecular formula C8H5ClFN3S and a molecular weight of 229.67 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID61470157
Molecular FormulaC8H5ClFN3S
Molecular Weight229.67 g/mol
Exact Mass228.99
IUPAC Name4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(-n2cn[nH]c2=S)ccc1Cl
InChIInChI=1S/C8H5ClFN3S/c9-6-2-1-5(3-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyCENNIBUQOINTPZ-UHFFFAOYSA-N
XLogP2.72
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chloroanilino)-1,3,4-thiadiazole-2(3H)-thione
CID 2730993
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(3,4-dichlorophenyl)-2-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1488922
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-Phenyl-4H-1,2,4-triazole-3-thiol
CID 786454
N-(4-chlorophenyl)-2,2-dimethylhydrazinecarbothioamide
CID 838383
4-(4-chlorophenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1487988
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
3-(4-chloroanilino)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 9797885

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 61470157) is 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(-n2cn[nH]c2=S)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CENNIBUQOINTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3S/c9-6-2-1-5(3-7(6)10)13-4-11-12-8(13)14/h1-4H,(H,12,14).
What are the key properties of 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 229.67 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61470157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).