4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride

C9H14FN3O2S — CID 165465946

IUPAC4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCn1c(C2CC(C)C2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H14FN3O2S/c1-3-13-8(7-4-6(2)5-7)11-12-9(13)16(10,14)15/h6-7H,3-5H2,1-2H3
InChIKeyXBYRGKNAUMEGOB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.47
Rot. Bonds3

About 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride

4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165465946) has the molecular formula C9H14FN3O2S and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165465946
Molecular FormulaC9H14FN3O2S
Molecular Weight247.29 g/mol
Exact Mass247.08
IUPAC Name4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCn1c(C2CC(C)C2)nnc1S(=O)(=O)F
InChIInChI=1S/C9H14FN3O2S/c1-3-13-8(7-4-6(2)5-7)11-12-9(13)16(10,14)15/h6-7H,3-5H2,1-2H3
InChIKeyXBYRGKNAUMEGOB-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride (CID 165465946) is 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride is CCn1c(C2CC(C)C2)nnc1S(=O)(=O)F.
What is the InChIKey of 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is XBYRGKNAUMEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2S/c1-3-13-8(7-4-6(2)5-7)11-12-9(13)16(10,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride?
4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 247.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-methylcyclobutyl)-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).