3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride

C8H4Cl2FN3O2S — CID 107996052

IUPAC3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc(-c2ccc(Cl)c(F)c2)n[nH]1
InChIInChI=1S/C8H4Cl2FN3O2S/c9-5-2-1-4(3-6(5)11)7-12-8(14-13-7)17(10,15)16/h1-3H,(H,12,13,14)
InChIKeyLHKBDZVJZVLSRA-UHFFFAOYSA-N
MW296.11 g/mol
LogP2.19
Rot. Bonds2

About 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride

3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride (PubChem CID 107996052) has the molecular formula C8H4Cl2FN3O2S and a molecular weight of 296.11 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
PubChem CID107996052
Molecular FormulaC8H4Cl2FN3O2S
Molecular Weight296.11 g/mol
Exact Mass294.94
IUPAC Name3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nc(-c2ccc(Cl)c(F)c2)n[nH]1
InChIInChI=1S/C8H4Cl2FN3O2S/c9-5-2-1-4(3-6(5)11)7-12-8(14-13-7)17(10,15)16/h1-3H,(H,12,13,14)
InChIKeyLHKBDZVJZVLSRA-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride (CID 107996052) is 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride is O=S(=O)(Cl)c1nc(-c2ccc(Cl)c(F)c2)n[nH]1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The InChIKey is LHKBDZVJZVLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FN3O2S/c9-5-2-1-4(3-6(5)11)7-12-8(14-13-7)17(10,15)16/h1-3H,(H,12,13,14).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride has a molecular weight of 296.11 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride is sourced from PubChem (CID 107996052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).