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

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Related Compounds

5-bromo-N-(1,3-dichloro-2-methylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468456
5-bromo-N-(1-hydroxy-2-phenylpropan-2-yl)thiophene-2-sulfonamide
CID 115754090
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468423
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 106465632
5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
5-bromo-N-(4-methoxy-2,2-dimethylbutyl)-3-methyltriazole-4-sulfonamide
CID 103354677
(1-hydroxy-2-phenylpropan-2-yl)urea
CID 105059189
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
CID 106465733
N-carbamoyl-2-[(1-hydroxy-2-phenylpropan-2-yl)amino]acetamide
CID 115619664
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688

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).