4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride

C13H24ClN3O2S — CID 113366108

IUPAC4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCC(CCC)c1nnc(S(=O)(=O)Cl)n1C(C)(C)C
InChIInChI=1S/C13H24ClN3O2S/c1-6-8-10(9-7-2)11-15-16-12(20(14,18)19)17(11)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyYTXINTHTSBZMOA-UHFFFAOYSA-N
MW321.87 g/mol
LogP3.64
Rot. Bonds6

About 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride

4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366108) has the molecular formula C13H24ClN3O2S and a molecular weight of 321.87 g/mol. Its IUPAC name is 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366108
Molecular FormulaC13H24ClN3O2S
Molecular Weight321.87 g/mol
Exact Mass321.13
IUPAC Name4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCC(CCC)c1nnc(S(=O)(=O)Cl)n1C(C)(C)C
InChIInChI=1S/C13H24ClN3O2S/c1-6-8-10(9-7-2)11-15-16-12(20(14,18)19)17(11)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyYTXINTHTSBZMOA-UHFFFAOYSA-N
XLogP3.64
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride (CID 113366108) is 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride is CCCC(CCC)c1nnc(S(=O)(=O)Cl)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is YTXINTHTSBZMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3O2S/c1-6-8-10(9-7-2)11-15-16-12(20(14,18)19)17(11)13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 321.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-heptan-4-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).