5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide

C7H8BrN7O2S2 — CID 106466563

IUPAC5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C7H8BrN7O2S2/c1-15-7(4(8)11-14-15)19(16,17)13-6-3(5(9)18)2-10-12-6/h2H,1H3,(H2,9,18)(H2,10,12,13)
InChIKeyWTSQALYRXWQINY-UHFFFAOYSA-N
MW366.23 g/mol
LogP-0.26
Rot. Bonds4

About 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide

5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide (PubChem CID 106466563) has the molecular formula C7H8BrN7O2S2 and a molecular weight of 366.23 g/mol. Its IUPAC name is 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
PubChem CID106466563
Molecular FormulaC7H8BrN7O2S2
Molecular Weight366.23 g/mol
Exact Mass364.94
IUPAC Name5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1[nH]ncc1C(N)=S
InChIInChI=1S/C7H8BrN7O2S2/c1-15-7(4(8)11-14-15)19(16,17)13-6-3(5(9)18)2-10-12-6/h2H,1H3,(H2,9,18)(H2,10,12,13)
InChIKeyWTSQALYRXWQINY-UHFFFAOYSA-N
XLogP-0.26
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide (CID 106466563) is 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide is Cn1nnc(Br)c1S(=O)(=O)Nc1[nH]ncc1C(N)=S.
What is the InChIKey of 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
The InChIKey is WTSQALYRXWQINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN7O2S2/c1-15-7(4(8)11-14-15)19(16,17)13-6-3(5(9)18)2-10-12-6/h2H,1H3,(H2,9,18)(H2,10,12,13).
What are the key properties of 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide?
5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide has a molecular weight of 366.23 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 106466563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).