N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide

C10H12BrN5O3S — CID 106465490

IUPACN-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1cc(N)ccc1O
InChIInChI=1S/C10H12BrN5O3S/c1-16-10(9(11)14-15-16)20(18,19)13-5-6-4-7(12)2-3-8(6)17/h2-4,13,17H,5,12H2,1H3
InChIKeyARYBAVULOIACNI-UHFFFAOYSA-N
MW362.21 g/mol
LogP0.34
Rot. Bonds4

About N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide

N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide (PubChem CID 106465490) has the molecular formula C10H12BrN5O3S and a molecular weight of 362.21 g/mol. Its IUPAC name is N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
PubChem CID106465490
Molecular FormulaC10H12BrN5O3S
Molecular Weight362.21 g/mol
Exact Mass360.98
IUPAC NameN-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1cc(N)ccc1O
InChIInChI=1S/C10H12BrN5O3S/c1-16-10(9(11)14-15-16)20(18,19)13-5-6-4-7(12)2-3-8(6)17/h2-4,13,17H,5,12H2,1H3
InChIKeyARYBAVULOIACNI-UHFFFAOYSA-N
XLogP0.34
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide
CID 106466786
N-[2-(4-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465521
N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465522
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
N-[(5-amino-2-hydroxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 43550358
5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide
CID 114112066
5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide
CID 106466759
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
N-[(5-amino-2-hydroxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 43550344
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide (CID 106465490) is N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCc1cc(N)ccc1O.
What is the InChIKey of N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
The InChIKey is ARYBAVULOIACNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O3S/c1-16-10(9(11)14-15-16)20(18,19)13-5-6-4-7(12)2-3-8(6)17/h2-4,13,17H,5,12H2,1H3.
What are the key properties of N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide?
N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide has a molecular weight of 362.21 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106465490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).