5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide

C6H8BrF3N4O3S — CID 106543940

IUPAC5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C6H8BrF3N4O3S/c1-14-5(4(7)12-13-14)18(16,17)11-2-3(15)6(8,9)10/h3,11,15H,2H2,1H3
InChIKeyJBMUUFCXZSJWQQ-UHFFFAOYSA-N
MW353.12 g/mol
LogP-0.22
Rot. Bonds4

About 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide (PubChem CID 106543940) has the molecular formula C6H8BrF3N4O3S and a molecular weight of 353.12 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide
PubChem CID106543940
Molecular FormulaC6H8BrF3N4O3S
Molecular Weight353.12 g/mol
Exact Mass351.95
IUPAC Name5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C6H8BrF3N4O3S/c1-14-5(4(7)12-13-14)18(16,17)11-2-3(15)6(8,9)10/h3,11,15H,2H2,1H3
InChIKeyJBMUUFCXZSJWQQ-UHFFFAOYSA-N
XLogP-0.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide (CID 106543940) is 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide?
The InChIKey is JBMUUFCXZSJWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrF3N4O3S/c1-14-5(4(7)12-13-14)18(16,17)11-2-3(15)6(8,9)10/h3,11,15H,2H2,1H3.
What are the key properties of 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide has a molecular weight of 353.12 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-sulfonamide is sourced from PubChem (CID 106543940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).