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

C14H10FN3S — CID 670483

IUPAC3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C14H10FN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19)
InChIKeyNHZSVLBUEFTUMZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.74
Rot. Bonds2

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

3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 670483) has the molecular formula C14H10FN3S and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID670483
Molecular FormulaC14H10FN3S
Molecular Weight271.32 g/mol
Exact Mass271.06
IUPAC Name3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C14H10FN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19)
InChIKeyNHZSVLBUEFTUMZ-UHFFFAOYSA-N
XLogP3.74
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 670483) is 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Fc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NHZSVLBUEFTUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19).
What are the key properties of 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.32 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 670483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).