5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride

C9H14FN3O2S — CID 165465903

IUPAC5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)n1c(C2CCC2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H14FN3O2S/c1-6(2)13-8(7-4-3-5-7)11-12-9(13)16(10,14)15/h6-7H,3-5H2,1-2H3
InChIKeyALMTUQHPLHRETC-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds3

About 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride

5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165465903) has the molecular formula C9H14FN3O2S and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165465903
Molecular FormulaC9H14FN3O2S
Molecular Weight247.29 g/mol
Exact Mass247.08
IUPAC Name5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)n1c(C2CCC2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H14FN3O2S/c1-6(2)13-8(7-4-3-5-7)11-12-9(13)16(10,14)15/h6-7H,3-5H2,1-2H3
InChIKeyALMTUQHPLHRETC-UHFFFAOYSA-N
XLogP1.78
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018692
4-(2-Methylpropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020318
4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462954
5-ethyl-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462957
4-(2,2-dimethylpropyl)-5-ethyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462958
5-(2-methylpropyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462959
4-methyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462992
4-butyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462993
4-ethyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462994
4-(propan-2-yl)-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462995
4-cyclopropyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462996

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (CID 165465903) is 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is CC(C)n1c(C2CCC2)nnc1S(=O)(=O)F.
What is the InChIKey of 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is ALMTUQHPLHRETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2S/c1-6(2)13-8(7-4-3-5-7)11-12-9(13)16(10,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 247.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165465903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).