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

C14H11FN4S — CID 79050145

IUPAC4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)cc(-n2c(-c3ccncc3)n[nH]c2=S)c1
InChIInChI=1S/C14H11FN4S/c1-9-6-11(15)8-12(7-9)19-13(17-18-14(19)20)10-2-4-16-5-3-10/h2-8H,1H3,(H,18,20)
InChIKeyMODFKDXLQCBXBA-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.44
Rot. Bonds2

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

4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 79050145) has the molecular formula C14H11FN4S and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID79050145
Molecular FormulaC14H11FN4S
Molecular Weight286.34 g/mol
Exact Mass286.07
IUPAC Name4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)cc(-n2c(-c3ccncc3)n[nH]c2=S)c1
InChIInChI=1S/C14H11FN4S/c1-9-6-11(15)8-12(7-9)19-13(17-18-14(19)20)10-2-4-16-5-3-10/h2-8H,1H3,(H,18,20)
InChIKeyMODFKDXLQCBXBA-UHFFFAOYSA-N
XLogP3.44
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.44
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-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 79050145) is 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1cc(F)cc(-n2c(-c3ccncc3)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MODFKDXLQCBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4S/c1-9-6-11(15)8-12(7-9)19-13(17-18-14(19)20)10-2-4-16-5-3-10/h2-8H,1H3,(H,18,20).
What are the key properties of 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79050145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).