4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide

C12H18N6O2S — CID 104673283

IUPAC4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide
SMILESCc1cc(-c2nnc(S(N)(=O)=O)n2C(C)(C)C)c(C)nn1
InChIInChI=1S/C12H18N6O2S/c1-7-6-9(8(2)15-14-7)10-16-17-11(21(13,19)20)18(10)12(3,4)5/h6H,1-5H3,(H2,13,19,20)
InChIKeyDERWGKFSEWKYDU-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.75
Rot. Bonds2

About 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide

4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide (PubChem CID 104673283) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide
PubChem CID104673283
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide
SMILESCc1cc(-c2nnc(S(N)(=O)=O)n2C(C)(C)C)c(C)nn1
InChIInChI=1S/C12H18N6O2S/c1-7-6-9(8(2)15-14-7)10-16-17-11(21(13,19)20)18(10)12(3,4)5/h6H,1-5H3,(H2,13,19,20)
InChIKeyDERWGKFSEWKYDU-UHFFFAOYSA-N
XLogP0.75
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonamide
CID 113366368
4-tert-butyl-5-(3-chloro-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
CID 113366365
4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
CID 105064809
4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonamide
CID 103167679
4-tert-butyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-sulfonamide
CID 113366364
5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride
CID 107526470
4-tert-butyl-3,6-dimethylpyridazine
CID 18344886
5-(6-methyl-4-oxo-1H-pyridin-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 136813028
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
1,4-dimethylimidazole-2-sulfonamide
CID 135333041
2-[5-(3,6-dimethylpyridazin-4-yl)tetrazol-1-yl]propanoic acid
CID 104673065
5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366385

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide (CID 104673283) is 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide is Cc1cc(-c2nnc(S(N)(=O)=O)n2C(C)(C)C)c(C)nn1.
What is the InChIKey of 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is DERWGKFSEWKYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-7-6-9(8(2)15-14-7)10-16-17-11(21(13,19)20)18(10)12(3,4)5/h6H,1-5H3,(H2,13,19,20).
What are the key properties of 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide?
4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 104673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).