4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride

C9H12ClN5O2S — CID 136914599

IUPAC4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(-c2cn[nH]c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN5O2S/c1-9(2,3)15-7(6-4-11-12-5-6)13-14-8(15)18(10,16)17/h4-5H,1-3H3,(H,11,12)
InChIKeyWPRZDMHWLZLXJM-UHFFFAOYSA-N
MW289.75 g/mol
LogP1.35
Rot. Bonds2

About 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride

4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 136914599) has the molecular formula C9H12ClN5O2S and a molecular weight of 289.75 g/mol. Its IUPAC name is 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID136914599
Molecular FormulaC9H12ClN5O2S
Molecular Weight289.75 g/mol
Exact Mass289.04
IUPAC Name4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(-c2cn[nH]c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN5O2S/c1-9(2,3)15-7(6-4-11-12-5-6)13-14-8(15)18(10,16)17/h4-5H,1-3H3,(H,11,12)
InChIKeyWPRZDMHWLZLXJM-UHFFFAOYSA-N
XLogP1.35
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-bromo-2-pyridinyl)-4-tert-butyl-1,2,4-triazole-3-sulfonyl chloride
CID 107526470
4-tert-butyl-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonamide
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4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366108
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113382270
methyl 8-chloro-3-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136702693
7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 167790808
5-methyl-3-(1H-pyrazol-4-yl)pyridazine
CID 168929867
4-tert-butyl-5-(3,6-dimethylpyridazin-4-yl)-1,2,4-triazole-3-sulfonamide
CID 104673283
5-methyl-7-(1H-pyrazol-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 162686028
4-(2-methoxyethyl)-5-(6-methyl-4-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 136813012
[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 136702650

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride (CID 136914599) is 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)(C)n1c(-c2cn[nH]c2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is WPRZDMHWLZLXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2S/c1-9(2,3)15-7(6-4-11-12-5-6)13-14-8(15)18(10,16)17/h4-5H,1-3H3,(H,11,12).
What are the key properties of 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 289.75 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 136914599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).