2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride

C7H12FN3O2S — CID 138056655

IUPAC2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride
SMILESCC(C)c1ncn(CCS(=O)(=O)F)n1
InChIInChI=1S/C7H12FN3O2S/c1-6(2)7-9-5-11(10-7)3-4-14(8,12)13/h5-6H,3-4H2,1-2H3
InChIKeyQUDLKLQNWQMYSC-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.70
Rot. Bonds4

About 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride

2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride (PubChem CID 138056655) has the molecular formula C7H12FN3O2S and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride
PubChem CID138056655
Molecular FormulaC7H12FN3O2S
Molecular Weight221.26 g/mol
Exact Mass221.06
IUPAC Name2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride
SMILESCC(C)c1ncn(CCS(=O)(=O)F)n1
InChIInChI=1S/C7H12FN3O2S/c1-6(2)7-9-5-11(10-7)3-4-14(8,12)13/h5-6H,3-4H2,1-2H3
InChIKeyQUDLKLQNWQMYSC-UHFFFAOYSA-N
XLogP0.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride?
The IUPAC name of 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride (CID 138056655) is 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride.
What is the SMILES notation for 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride?
The canonical SMILES for 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride is CC(C)c1ncn(CCS(=O)(=O)F)n1.
What is the InChIKey of 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride?
The InChIKey is QUDLKLQNWQMYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O2S/c1-6(2)7-9-5-11(10-7)3-4-14(8,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride?
2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride has a molecular weight of 221.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanesulfonyl fluoride is sourced from PubChem (CID 138056655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).