5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride

C9H16FN3O3S — CID 165488326

IUPAC5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCC(C)c1nnc(S(=O)(=O)F)n1CCOC
InChIInChI=1S/C9H16FN3O3S/c1-4-7(2)8-11-12-9(17(10,14)15)13(8)5-6-16-3/h7H,4-6H2,1-3H3
InChIKeyJWQKTKSULLWRJK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.10
Rot. Bonds6

About 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride

5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165488326) has the molecular formula C9H16FN3O3S and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165488326
Molecular FormulaC9H16FN3O3S
Molecular Weight265.31 g/mol
Exact Mass265.09
IUPAC Name5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCC(C)c1nnc(S(=O)(=O)F)n1CCOC
InChIInChI=1S/C9H16FN3O3S/c1-4-7(2)8-11-12-9(17(10,14)15)13(8)5-6-16-3/h7H,4-6H2,1-3H3
InChIKeyJWQKTKSULLWRJK-UHFFFAOYSA-N
XLogP1.10
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213787
4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213788
4-Propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213804
4-(2-Methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213811
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213813
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonamide
CID 103213815
4-(2-Methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
CID 103213844
5-(4,4-Difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018321
4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018420
4-(2-Methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018433
4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonamide
CID 104020546

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride (CID 165488326) is 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride is CCC(C)c1nnc(S(=O)(=O)F)n1CCOC.
What is the InChIKey of 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is JWQKTKSULLWRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O3S/c1-4-7(2)8-11-12-9(17(10,14)15)13(8)5-6-16-3/h7H,4-6H2,1-3H3.
What are the key properties of 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride?
5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 265.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165488326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).