3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H11ClFN3S — CID 115390044

IUPAC3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2c(F)cccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11ClFN3S/c1-6(2)16-10(14-15-11(16)17)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3,(H,15,17)
InChIKeyCQYRKJUGDFMLRF-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.98
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390044) has the molecular formula C11H11ClFN3S and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390044
Molecular FormulaC11H11ClFN3S
Molecular Weight271.75 g/mol
Exact Mass271.03
IUPAC Name3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2c(F)cccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11ClFN3S/c1-6(2)16-10(14-15-11(16)17)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3,(H,15,17)
InChIKeyCQYRKJUGDFMLRF-UHFFFAOYSA-N
XLogP3.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.98
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-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390044) is 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2c(F)cccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CQYRKJUGDFMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3S/c1-6(2)16-10(14-15-11(16)17)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3,(H,15,17).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.75 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).