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

C11H20ClN3O3S — CID 113382270

IUPAC4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOC(C)CCc1nnc(S(=O)(=O)Cl)n1C(C)(C)C
InChIInChI=1S/C11H20ClN3O3S/c1-8(18-5)6-7-9-13-14-10(19(12,16)17)15(9)11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyFMSAGIJQGMPQFH-UHFFFAOYSA-N
MW309.82 g/mol
LogP1.93
Rot. Bonds5

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

4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113382270) has the molecular formula C11H20ClN3O3S and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113382270
Molecular FormulaC11H20ClN3O3S
Molecular Weight309.82 g/mol
Exact Mass309.09
IUPAC Name4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOC(C)CCc1nnc(S(=O)(=O)Cl)n1C(C)(C)C
InChIInChI=1S/C11H20ClN3O3S/c1-8(18-5)6-7-9-13-14-10(19(12,16)17)15(9)11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyFMSAGIJQGMPQFH-UHFFFAOYSA-N
XLogP1.93
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 51.93
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-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride (CID 113382270) is 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride is COC(C)CCc1nnc(S(=O)(=O)Cl)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is FMSAGIJQGMPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O3S/c1-8(18-5)6-7-9-13-14-10(19(12,16)17)15(9)11(2,3)4/h8H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 309.82 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113382270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).