4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C13H8BrFN4S — CID 107601210

IUPAC4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Br)c1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C13H8BrFN4S/c14-9-4-1-5-10(15)11(9)19-12(17-18-13(19)20)8-3-2-6-16-7-8/h1-7H,(H,18,20)
InChIKeySUYYZSXRPVXVHV-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.89
Rot. Bonds2

About 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107601210) has the molecular formula C13H8BrFN4S and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID107601210
Molecular FormulaC13H8BrFN4S
Molecular Weight351.20 g/mol
Exact Mass349.96
IUPAC Name4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Br)c1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C13H8BrFN4S/c14-9-4-1-5-10(15)11(9)19-12(17-18-13(19)20)8-3-2-6-16-7-8/h1-7H,(H,18,20)
InChIKeySUYYZSXRPVXVHV-UHFFFAOYSA-N
XLogP3.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 107601210) is 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Fc1cccc(Br)c1-n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SUYYZSXRPVXVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4S/c14-9-4-1-5-10(15)11(9)19-12(17-18-13(19)20)8-3-2-6-16-7-8/h1-7H,(H,18,20).
What are the key properties of 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 351.20 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-fluorophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107601210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).