4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione

C8H4ClF2N3S — CID 83088035

IUPAC4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(F)c(-n2cn[nH]c2=S)c(Cl)c1
InChIInChI=1S/C8H4ClF2N3S/c9-5-1-4(10)2-6(11)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyNRCGCYDQGSJISJ-UHFFFAOYSA-N
MW247.66 g/mol
LogP2.86
Rot. Bonds1

About 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83088035) has the molecular formula C8H4ClF2N3S and a molecular weight of 247.66 g/mol. Its IUPAC name is 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID83088035
Molecular FormulaC8H4ClF2N3S
Molecular Weight247.66 g/mol
Exact Mass246.98
IUPAC Name4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cc(F)c(-n2cn[nH]c2=S)c(Cl)c1
InChIInChI=1S/C8H4ClF2N3S/c9-5-1-4(10)2-6(11)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15)
InChIKeyNRCGCYDQGSJISJ-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 52.86
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 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione (CID 83088035) is 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cc(F)c(-n2cn[nH]c2=S)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NRCGCYDQGSJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N3S/c9-5-1-4(10)2-6(11)7(5)14-3-12-13-8(14)15/h1-3H,(H,13,15).
What are the key properties of 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 247.66 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83088035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).