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

C15H17N5S — CID 115391393

IUPAC3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccccc2)n(CC)n1
InChIInChI=1S/C15H17N5S/c1-3-11-10-13(19(4-2)18-11)14-16-17-15(21)20(14)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3,(H,17,21)
InChIKeyJERHIGKBQWDBQP-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.38
Rot. Bonds4

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

3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391393) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391393
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccccc2)n(CC)n1
InChIInChI=1S/C15H17N5S/c1-3-11-10-13(19(4-2)18-11)14-16-17-15(21)20(14)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3,(H,17,21)
InChIKeyJERHIGKBQWDBQP-UHFFFAOYSA-N
XLogP3.38
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
5-(1,3-diethylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007186
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 16742301
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391479
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391393) is 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccccc2)n(CC)n1.
What is the InChIKey of 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JERHIGKBQWDBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-3-11-10-13(19(4-2)18-11)14-16-17-15(21)20(14)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).