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

C14H9F2N3S — CID 61077196

IUPAC4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-n2c(-c3ccccc3)n[nH]c2=S)c1F
InChIInChI=1S/C14H9F2N3S/c15-10-7-4-8-11(12(10)16)19-13(17-18-14(19)20)9-5-2-1-3-6-9/h1-8H,(H,18,20)
InChIKeyPWJPHQLXJJTHMQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.88
Rot. Bonds2

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

4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 61077196) has the molecular formula C14H9F2N3S and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID61077196
Molecular FormulaC14H9F2N3S
Molecular Weight289.31 g/mol
Exact Mass289.05
IUPAC Name4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-n2c(-c3ccccc3)n[nH]c2=S)c1F
InChIInChI=1S/C14H9F2N3S/c15-10-7-4-8-11(12(10)16)19-13(17-18-14(19)20)9-5-2-1-3-6-9/h1-8H,(H,18,20)
InChIKeyPWJPHQLXJJTHMQ-UHFFFAOYSA-N
XLogP3.88
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.88
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-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 61077198
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107645297
4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107636687
3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 62814050
4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46398742
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135621832
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305
4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 107645293

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 61077196) is 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is Fc1cccc(-n2c(-c3ccccc3)n[nH]c2=S)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PWJPHQLXJJTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3S/c15-10-7-4-8-11(12(10)16)19-13(17-18-14(19)20)9-5-2-1-3-6-9/h1-8H,(H,18,20).
What are the key properties of 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61077196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).