3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H16FN5S — CID 2033202

IUPAC3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccccc2F)n[nH]1
InChIInChI=1S/C15H16FN5S/c1-15(2,3)12-8-10(17-18-12)13-19-20-14(22)21(13)11-7-5-4-6-9(11)16/h4-8H,1-3H3,(H,17,18)(H,20,22)
InChIKeyYTLNIDBFYDTLOV-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.76
Rot. Bonds2

About 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2033202) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2033202
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccccc2F)n[nH]1
InChIInChI=1S/C15H16FN5S/c1-15(2,3)12-8-10(17-18-12)13-19-20-14(22)21(13)11-7-5-4-6-9(11)16/h4-8H,1-3H3,(H,17,18)(H,20,22)
InChIKeyYTLNIDBFYDTLOV-UHFFFAOYSA-N
XLogP3.76
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
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 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 2033202) is 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccccc2F)n[nH]1.
What is the InChIKey of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YTLNIDBFYDTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c1-15(2,3)12-8-10(17-18-12)13-19-20-14(22)21(13)11-7-5-4-6-9(11)16/h4-8H,1-3H3,(H,17,18)(H,20,22).
What are the key properties of 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 317.39 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2033202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).