5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide

C9H8BrFN4O3S — CID 106466759

IUPAC5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C9H8BrFN4O3S/c1-15-9(8(10)12-14-15)19(17,18)13-5-2-3-7(16)6(11)4-5/h2-4,13,16H,1H3
InChIKeyCCGJPOWBMTVDHQ-UHFFFAOYSA-N
MW351.16 g/mol
LogP1.22
Rot. Bonds3

About 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106466759) has the molecular formula C9H8BrFN4O3S and a molecular weight of 351.16 g/mol. Its IUPAC name is 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide
PubChem CID106466759
Molecular FormulaC9H8BrFN4O3S
Molecular Weight351.16 g/mol
Exact Mass349.95
IUPAC Name5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C9H8BrFN4O3S/c1-15-9(8(10)12-14-15)19(17,18)13-5-2-3-7(16)6(11)4-5/h2-4,13,16H,1H3
InChIKeyCCGJPOWBMTVDHQ-UHFFFAOYSA-N
XLogP1.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
5-bromo-3-methyl-N-(4-methylsulfanylphenyl)triazole-4-sulfonamide
CID 103354457
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
CID 106468063
5-bromo-3-methyl-N-quinoxalin-6-yltriazole-4-sulfonamide
CID 103354478
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 106467555
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
CID 106465733
5-bromo-N-(3-ethoxyphenyl)-3-methyltriazole-4-sulfonamide
CID 106467435
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354519
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide (CID 106466759) is 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is CCGJPOWBMTVDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN4O3S/c1-15-9(8(10)12-14-15)19(17,18)13-5-2-3-7(16)6(11)4-5/h2-4,13,16H,1H3.
What are the key properties of 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 351.16 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).