5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide

C7H9BrN6O2S — CID 106466916

IUPAC5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C7H9BrN6O2S/c1-14-7(6(8)12-13-14)17(15,16)11-4-5-2-9-10-3-5/h2-3,11H,4H2,1H3,(H,9,10)
InChIKeyRFNSCXIUZLVZOF-UHFFFAOYSA-N
MW321.16 g/mol
LogP-0.22
Rot. Bonds4

About 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide (PubChem CID 106466916) has the molecular formula C7H9BrN6O2S and a molecular weight of 321.16 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
PubChem CID106466916
Molecular FormulaC7H9BrN6O2S
Molecular Weight321.16 g/mol
Exact Mass319.97
IUPAC Name5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C7H9BrN6O2S/c1-14-7(6(8)12-13-14)17(15,16)11-4-5-2-9-10-3-5/h2-3,11H,4H2,1H3,(H,9,10)
InChIKeyRFNSCXIUZLVZOF-UHFFFAOYSA-N
XLogP-0.22
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide (CID 106466916) is 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCc1cn[nH]c1.
What is the InChIKey of 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
The InChIKey is RFNSCXIUZLVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN6O2S/c1-14-7(6(8)12-13-14)17(15,16)11-4-5-2-9-10-3-5/h2-3,11H,4H2,1H3,(H,9,10).
What are the key properties of 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide has a molecular weight of 321.16 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide is sourced from PubChem (CID 106466916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).