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

C13H12FN5S — CID 842675

IUPAC3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN5S/c1-8-11(7-18(2)17-8)12-15-16-13(20)19(12)10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)
InChIKeyJJWCSYJBFAKODE-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.78
Rot. Bonds2

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

3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 842675) has the molecular formula C13H12FN5S and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID842675
Molecular FormulaC13H12FN5S
Molecular Weight289.34 g/mol
Exact Mass289.08
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN5S/c1-8-11(7-18(2)17-8)12-15-16-13(20)19(12)10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)
InChIKeyJJWCSYJBFAKODE-UHFFFAOYSA-N
XLogP2.78
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 842675) is 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1-c1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JJWCSYJBFAKODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5S/c1-8-11(7-18(2)17-8)12-15-16-13(20)19(12)10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).