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

C6H7BrN6O2S — CID 106466914

IUPAC5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cn[nH]c1
InChIInChI=1S/C6H7BrN6O2S/c1-13-6(5(7)10-12-13)16(14,15)11-4-2-8-9-3-4/h2-3,11H,1H3,(H,8,9)
InChIKeyKOHFUWCQUKOYDP-UHFFFAOYSA-N
MW307.13 g/mol
LogP0.10
Rot. Bonds3

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

5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide (PubChem CID 106466914) has the molecular formula C6H7BrN6O2S and a molecular weight of 307.13 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide
PubChem CID106466914
Molecular FormulaC6H7BrN6O2S
Molecular Weight307.13 g/mol
Exact Mass305.95
IUPAC Name5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cn[nH]c1
InChIInChI=1S/C6H7BrN6O2S/c1-13-6(5(7)10-12-13)16(14,15)11-4-2-8-9-3-4/h2-3,11H,1H3,(H,8,9)
InChIKeyKOHFUWCQUKOYDP-UHFFFAOYSA-N
XLogP0.10
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 50.10
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-yl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide (CID 106466914) is 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)Nc1cn[nH]c1.
What is the InChIKey of 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide?
The InChIKey is KOHFUWCQUKOYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN6O2S/c1-13-6(5(7)10-12-13)16(14,15)11-4-2-8-9-3-4/h2-3,11H,1H3,(H,8,9).
What are the key properties of 5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(1H-pyrazol-4-yl)triazole-4-sulfonamide has a molecular weight of 307.13 g/mol, XLogP of 0.10, 3 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-yl)triazole-4-sulfonamide is sourced from PubChem (CID 106466914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).