3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione

C14H8ClF2N3S — CID 51032090

IUPAC3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(F)c(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1
InChIInChI=1S/C14H8ClF2N3S/c15-9-3-1-2-8(6-9)13-18-19-14(21)20(13)12-7-10(16)4-5-11(12)17/h1-7H,(H,19,21)
InChIKeyPOFNEUHKAQIWLB-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.53
Rot. Bonds2

About 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione

3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 51032090) has the molecular formula C14H8ClF2N3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID51032090
Molecular FormulaC14H8ClF2N3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(F)c(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1
InChIInChI=1S/C14H8ClF2N3S/c15-9-3-1-2-8(6-9)13-18-19-14(21)20(13)12-7-10(16)4-5-11(12)17/h1-7H,(H,19,21)
InChIKeyPOFNEUHKAQIWLB-UHFFFAOYSA-N
XLogP4.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.53
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-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
5-(4-Chloro-phenyl)-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 779368
ST50338002
CID 984192
5-(2,4-Dichloro-phenyl)-4-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 764330
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 742321
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546218
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
CID 6903351

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione (CID 51032090) is 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(F)c(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is POFNEUHKAQIWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3S/c15-9-3-1-2-8(6-9)13-18-19-14(21)20(13)12-7-10(16)4-5-11(12)17/h1-7H,(H,19,21).
What are the key properties of 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51032090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).