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

C12H15BrN4O3S — CID 106466830

IUPAC5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C12H15BrN4O3S/c1-17-12(11(13)14-16-17)21(19,20)15-10(8-18)7-9-5-3-2-4-6-9/h2-6,10,15,18H,7-8H2,1H3
InChIKeyVEKHZICFIYQQHA-UHFFFAOYSA-N
MW375.25 g/mol
LogP0.46
Rot. Bonds6

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

5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106466830) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106466830
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC Name5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C12H15BrN4O3S/c1-17-12(11(13)14-16-17)21(19,20)15-10(8-18)7-9-5-3-2-4-6-9/h2-6,10,15,18H,7-8H2,1H3
InChIKeyVEKHZICFIYQQHA-UHFFFAOYSA-N
XLogP0.46
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide (CID 106466830) is 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is VEKHZICFIYQQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c1-17-12(11(13)14-16-17)21(19,20)15-10(8-18)7-9-5-3-2-4-6-9/h2-6,10,15,18H,7-8H2,1H3.
What are the key properties of 5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 375.25 g/mol, XLogP of 0.46, 6 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-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).