3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride

C8H3ClF2N4O4S — CID 107123857

IUPAC3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)cc(-c2n[nH]c(S(=O)(=O)Cl)n2)c1F
InChIInChI=1S/C8H3ClF2N4O4S/c9-20(18,19)8-12-7(13-14-8)4-1-3(10)2-5(6(4)11)15(16)17/h1-2H,(H,12,13,14)
InChIKeyXXWSUEXTJURGTP-UHFFFAOYSA-N
MW324.65 g/mol
LogP1.59
Rot. Bonds3

About 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride

3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride (PubChem CID 107123857) has the molecular formula C8H3ClF2N4O4S and a molecular weight of 324.65 g/mol. Its IUPAC name is 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
PubChem CID107123857
Molecular FormulaC8H3ClF2N4O4S
Molecular Weight324.65 g/mol
Exact Mass323.95
IUPAC Name3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESO=[N+]([O-])c1cc(F)cc(-c2n[nH]c(S(=O)(=O)Cl)n2)c1F
InChIInChI=1S/C8H3ClF2N4O4S/c9-20(18,19)8-12-7(13-14-8)4-1-3(10)2-5(6(4)11)15(16)17/h1-2H,(H,12,13,14)
InChIKeyXXWSUEXTJURGTP-UHFFFAOYSA-N
XLogP1.59
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.65
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 107122545
3-(4-chloro-3-fluorophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 107996052
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463
3-bromo-5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazole
CID 107122764
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
3-chloro-6-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
CID 131446537
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
CID 79767644
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole
CID 107123771
3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2-oxazol-5-amine
CID 107122508
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The IUPAC name of 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride (CID 107123857) is 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The canonical SMILES for 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride is O=[N+]([O-])c1cc(F)cc(-c2n[nH]c(S(=O)(=O)Cl)n2)c1F.
What is the InChIKey of 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The InChIKey is XXWSUEXTJURGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2N4O4S/c9-20(18,19)8-12-7(13-14-8)4-1-3(10)2-5(6(4)11)15(16)17/h1-2H,(H,12,13,14).
What are the key properties of 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride has a molecular weight of 324.65 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride is sourced from PubChem (CID 107123857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).