5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide

C11H13BrN4O3S — CID 106467521

IUPAC5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide
SMILESCN(Cc1cccc(O)c1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C11H13BrN4O3S/c1-15(7-8-4-3-5-9(17)6-8)20(18,19)11-10(12)13-14-16(11)2/h3-6,17H,7H2,1-2H3
InChIKeyLOVXVFSDSZCSKH-UHFFFAOYSA-N
MW361.22 g/mol
LogP1.10
Rot. Bonds4

About 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide

5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide (PubChem CID 106467521) has the molecular formula C11H13BrN4O3S and a molecular weight of 361.22 g/mol. Its IUPAC name is 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide
PubChem CID106467521
Molecular FormulaC11H13BrN4O3S
Molecular Weight361.22 g/mol
Exact Mass359.99
IUPAC Name5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide
SMILESCN(Cc1cccc(O)c1)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C11H13BrN4O3S/c1-15(7-8-4-3-5-9(17)6-8)20(18,19)11-10(12)13-14-16(11)2/h3-6,17H,7H2,1-2H3
InChIKeyLOVXVFSDSZCSKH-UHFFFAOYSA-N
XLogP1.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61456216
2,4-dibromo-N-[(3-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61217796
5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide
CID 106466354
3-amino-1-ethyl-N-[(3-hydroxyphenyl)methyl]-N-methylpyrazole-4-sulfonamide
CID 61139222
5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
CID 60951080
N-[(3-chlorophenyl)methyl]-3-hydroxy-N-methylbenzenesulfonamide
CID 81258266
3-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 81265085
3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]phenol
CID 22070428
3-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
CID 79672837
N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide
CID 106313731
5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide
CID 106468358
5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide
CID 106467728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide (CID 106467521) is 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide is CN(Cc1cccc(O)c1)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide?
The InChIKey is LOVXVFSDSZCSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3S/c1-15(7-8-4-3-5-9(17)6-8)20(18,19)11-10(12)13-14-16(11)2/h3-6,17H,7H2,1-2H3.
What are the key properties of 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide?
5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide has a molecular weight of 361.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 106467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).