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

C11H12FN3S — CID 978073

IUPAC3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C11H12FN3S/c1-7(2)15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h3-7H,1-2H3,(H,14,16)
InChIKeyKBYKWNSBXURKHX-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.33
Rot. Bonds2

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

3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 978073) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID978073
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C11H12FN3S/c1-7(2)15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h3-7H,1-2H3,(H,14,16)
InChIKeyKBYKWNSBXURKHX-UHFFFAOYSA-N
XLogP3.33
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.33
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-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 978073) is 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KBYKWNSBXURKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-7(2)15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h3-7H,1-2H3,(H,14,16).
What are the key properties of 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 978073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).