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

C13H7F3N4S — CID 62814050

IUPAC3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(F)c(F)c(-n2c(-c3cccnc3)n[nH]c2=S)c1
InChIInChI=1S/C13H7F3N4S/c14-8-4-9(15)11(16)10(5-8)20-12(18-19-13(20)21)7-2-1-3-17-6-7/h1-6H,(H,19,21)
InChIKeyZUZCDUIBALIDBE-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.41
Rot. Bonds2

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

3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 62814050) has the molecular formula C13H7F3N4S and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID62814050
Molecular FormulaC13H7F3N4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(F)c(F)c(-n2c(-c3cccnc3)n[nH]c2=S)c1
InChIInChI=1S/C13H7F3N4S/c14-8-4-9(15)11(16)10(5-8)20-12(18-19-13(20)21)7-2-1-3-17-6-7/h1-6H,(H,19,21)
InChIKeyZUZCDUIBALIDBE-UHFFFAOYSA-N
XLogP3.41
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61470036
4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 107645293
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 107601210
4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62871359
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2036733
4-(2,4-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 938217
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 66254110
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione (CID 62814050) is 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(F)c(F)c(-n2c(-c3cccnc3)n[nH]c2=S)c1.
What is the InChIKey of 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZUZCDUIBALIDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4S/c14-8-4-9(15)11(16)10(5-8)20-12(18-19-13(20)21)7-2-1-3-17-6-7/h1-6H,(H,19,21).
What are the key properties of 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 308.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-4-(2,3,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62814050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).