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

C11H18ClN3O3S — CID 114827295

IUPAC4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC1CC(c2nnc(S(=O)(=O)Cl)n2C(C)(C)C)CO1
InChIInChI=1S/C11H18ClN3O3S/c1-7-5-8(6-18-7)9-13-14-10(19(12,16)17)15(9)11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyBGXILBLLEIPLCW-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.85
Rot. Bonds2

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

4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 114827295) has the molecular formula C11H18ClN3O3S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID114827295
Molecular FormulaC11H18ClN3O3S
Molecular Weight307.80 g/mol
Exact Mass307.08
IUPAC Name4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC1CC(c2nnc(S(=O)(=O)Cl)n2C(C)(C)C)CO1
InChIInChI=1S/C11H18ClN3O3S/c1-7-5-8(6-18-7)9-13-14-10(19(12,16)17)15(9)11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyBGXILBLLEIPLCW-UHFFFAOYSA-N
XLogP1.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride (CID 114827295) is 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride is CC1CC(c2nnc(S(=O)(=O)Cl)n2C(C)(C)C)CO1.
What is the InChIKey of 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is BGXILBLLEIPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O3S/c1-7-5-8(6-18-7)9-13-14-10(19(12,16)17)15(9)11(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 307.80 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(5-methyloxolan-3-yl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 114827295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).