3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H13ClFN3S — CID 11450447

IUPAC3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cl)c(Cc2n[nH]c(=S)n2-c2ccccc2)c1F
InChIInChI=1S/C16H13ClFN3S/c1-10-7-8-13(17)12(15(10)18)9-14-19-20-16(22)21(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,22)
InChIKeyUDLJFDDKKJTIGJ-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.62
Rot. Bonds3

About 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11450447) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11450447
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cl)c(Cc2n[nH]c(=S)n2-c2ccccc2)c1F
InChIInChI=1S/C16H13ClFN3S/c1-10-7-8-13(17)12(15(10)18)9-14-19-20-16(22)21(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,22)
InChIKeyUDLJFDDKKJTIGJ-UHFFFAOYSA-N
XLogP4.62
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.62
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-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11450447) is 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(Cl)c(Cc2n[nH]c(=S)n2-c2ccccc2)c1F.
What is the InChIKey of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UDLJFDDKKJTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c1-10-7-8-13(17)12(15(10)18)9-14-19-20-16(22)21(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.82 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11450447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).