5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide

C12H15BrN4O3S — CID 106466904

IUPAC5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(C)(CO)c1ccccc1
InChIInChI=1S/C12H15BrN4O3S/c1-12(8-18,9-6-4-3-5-7-9)15-21(19,20)11-10(13)14-16-17(11)2/h3-7,15,18H,8H2,1-2H3
InChIKeyQIVOANKFBZYLIA-UHFFFAOYSA-N
MW375.25 g/mol
LogP0.76
Rot. Bonds5

About 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106466904) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106466904
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC Name5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(C)(CO)c1ccccc1
InChIInChI=1S/C12H15BrN4O3S/c1-12(8-18,9-6-4-3-5-7-9)15-21(19,20)11-10(13)14-16-17(11)2/h3-7,15,18H,8H2,1-2H3
InChIKeyQIVOANKFBZYLIA-UHFFFAOYSA-N
XLogP0.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106466904) is 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC(C)(CO)c1ccccc1.
What is the InChIKey of 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is QIVOANKFBZYLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c1-12(8-18,9-6-4-3-5-7-9)15-21(19,20)11-10(13)14-16-17(11)2/h3-7,15,18H,8H2,1-2H3.
What are the key properties of 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 375.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).