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

C8H5ClFN3S — CID 107529168

IUPAC4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cl)c(-n2cn[nH]c2=S)c1
InChIInChI=1S/C8H5ClFN3S/c9-6-2-1-5(10)3-7(6)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyCGBIVITZQVZUFH-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.72
Rot. Bonds1

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

4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107529168) has the molecular formula C8H5ClFN3S and a molecular weight of 229.67 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID107529168
Molecular FormulaC8H5ClFN3S
Molecular Weight229.67 g/mol
Exact Mass228.99
IUPAC Name4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cl)c(-n2cn[nH]c2=S)c1
InChIInChI=1S/C8H5ClFN3S/c9-6-2-1-5(10)3-7(6)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyCGBIVITZQVZUFH-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

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
5-[(2-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 696247
4-Phenyl-4H-1,2,4-triazole-3-thiol
CID 786454
N-(2-chlorophenyl)-N'-[(dimethylamino)methylene]thiourea
CID 9631597
4-(4-Chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
CID 1487986
3-(2-chloroanilino)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 102146310
1-(2-Chlorophenyl)-3-[(dimethylamino)methylidene]thiourea
CID 3698351
4-(2-chloro-4-iodophenyl)-3-trifluoromethyl-4,5-dihydro-1-methyl-1,2,4-triazol-5(1H)-thione
CID 19025451
4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 20225721
4-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 20360433
1-(2-Chloro-4-fluorophenyl)-1-methylguanidine
CID 20434455

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 107529168) is 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(Cl)c(-n2cn[nH]c2=S)c1.
What is the InChIKey of 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CGBIVITZQVZUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3S/c9-6-2-1-5(10)3-7(6)13-4-11-12-8(13)14/h1-4H,(H,12,14).
What are the key properties of 4-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-chloro-5-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-(2-chloro-5-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107529168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).