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

C13H8F2N4S — CID 61077198

IUPAC4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-n2c(-c3ccccn3)n[nH]c2=S)c1F
InChIInChI=1S/C13H8F2N4S/c14-8-4-3-6-10(11(8)15)19-12(17-18-13(19)20)9-5-1-2-7-16-9/h1-7H,(H,18,20)
InChIKeyPPDSGZKGXXSEIR-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.27
Rot. Bonds2

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

4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61077198) has the molecular formula C13H8F2N4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID61077198
Molecular FormulaC13H8F2N4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-n2c(-c3ccccn3)n[nH]c2=S)c1F
InChIInChI=1S/C13H8F2N4S/c14-8-4-3-6-10(11(8)15)19-12(17-18-13(19)20)9-5-1-2-7-16-9/h1-7H,(H,18,20)
InChIKeyPPDSGZKGXXSEIR-UHFFFAOYSA-N
XLogP3.27
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 107601204
4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63327307
3-pyridin-2-yl-4-thiophen-3-yl-1H-1,2,4-triazole-5-thione
CID 66352830
4-[(Z)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 5390494
4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 668593
5-(2,6-difluorophenyl)-4-pyridin-2-yl-1H-pyrazol-3-amine
CID 80521139
4-(2,3-difluorophenyl)-2-pyridin-2-ylpyrimidine
CID 70215550
3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 62814050
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 61077198) is 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Fc1cccc(-n2c(-c3ccccn3)n[nH]c2=S)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PPDSGZKGXXSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4S/c14-8-4-3-6-10(11(8)15)19-12(17-18-13(19)20)9-5-1-2-7-16-9/h1-7H,(H,18,20).
What are the key properties of 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 290.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61077198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).