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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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).