5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide

C6H9BrF2N4O3S — CID 106898551

IUPAC5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C6H9BrF2N4O3S/c1-13-6(4(7)11-12-13)17(15,16)10-2-3(14)5(8)9/h3,5,10,14H,2H2,1H3
InChIKeyQAQRJRIRWBMFBI-UHFFFAOYSA-N
MW335.13 g/mol
LogP-0.52
Rot. Bonds5

About 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106898551) has the molecular formula C6H9BrF2N4O3S and a molecular weight of 335.13 g/mol. Its IUPAC name is 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide
PubChem CID106898551
Molecular FormulaC6H9BrF2N4O3S
Molecular Weight335.13 g/mol
Exact Mass333.95
IUPAC Name5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C6H9BrF2N4O3S/c1-13-6(4(7)11-12-13)17(15,16)10-2-3(14)5(8)9/h3,5,10,14H,2H2,1H3
InChIKeyQAQRJRIRWBMFBI-UHFFFAOYSA-N
XLogP-0.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide (CID 106898551) is 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCC(O)C(F)F.
What is the InChIKey of 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is QAQRJRIRWBMFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF2N4O3S/c1-13-6(4(7)11-12-13)17(15,16)10-2-3(14)5(8)9/h3,5,10,14H,2H2,1H3.
What are the key properties of 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 335.13 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106898551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).