4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride

C14H17FN4O2S — CID 167904533

IUPAC4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride
SMILESCNC(c1cn(-c2ccc(S(=O)(=O)F)cc2)nn1)C1CCC1
InChIInChI=1S/C14H17FN4O2S/c1-16-14(10-3-2-4-10)13-9-19(18-17-13)11-5-7-12(8-6-11)22(15,20)21/h5-10,14,16H,2-4H2,1H3
InChIKeyJZOUBJJNZBPYPR-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.99
Rot. Bonds5

About 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride

4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride (PubChem CID 167904533) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride
PubChem CID167904533
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride
SMILESCNC(c1cn(-c2ccc(S(=O)(=O)F)cc2)nn1)C1CCC1
InChIInChI=1S/C14H17FN4O2S/c1-16-14(10-3-2-4-10)13-9-19(18-17-13)11-5-7-12(8-6-11)22(15,20)21/h5-10,14,16H,2-4H2,1H3
InChIKeyJZOUBJJNZBPYPR-UHFFFAOYSA-N
XLogP1.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride?
The IUPAC name of 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride (CID 167904533) is 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride is CNC(c1cn(-c2ccc(S(=O)(=O)F)cc2)nn1)C1CCC1.
What is the InChIKey of 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride?
The InChIKey is JZOUBJJNZBPYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-16-14(10-3-2-4-10)13-9-19(18-17-13)11-5-7-12(8-6-11)22(15,20)21/h5-10,14,16H,2-4H2,1H3.
What are the key properties of 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride?
4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride has a molecular weight of 324.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclobutyl(methylamino)methyl]triazol-1-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 167904533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).