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

C9H16FN3O2S — CID 165463011

IUPAC4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCC(C)Cc1nnc(S(=O)(=O)F)n1CC
InChIInChI=1S/C9H16FN3O2S/c1-4-7(3)6-8-11-12-9(13(8)5-2)16(10,14)15/h7H,4-6H2,1-3H3
InChIKeyFEAQCEAHBSZPTK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.54
Rot. Bonds5

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

4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165463011) has the molecular formula C9H16FN3O2S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165463011
Molecular FormulaC9H16FN3O2S
Molecular Weight249.31 g/mol
Exact Mass249.09
IUPAC Name4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCC(C)Cc1nnc(S(=O)(=O)F)n1CC
InChIInChI=1S/C9H16FN3O2S/c1-4-7(3)6-8-11-12-9(13(8)5-2)16(10,14)15/h7H,4-6H2,1-3H3
InChIKeyFEAQCEAHBSZPTK-UHFFFAOYSA-N
XLogP1.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.54
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-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 104018554
4-Ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
CID 104019391
4-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
CID 104019394
5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019645
4-Propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019779
5-(4,4-Difluorocyclohexyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019915
5-(4,4-Difluorocyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020205
4-(2-Methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020306
4-(2-Methylpropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020318
4-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonamide
CID 104021593
5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonamide
CID 104021962

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride (CID 165463011) is 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride is CCC(C)Cc1nnc(S(=O)(=O)F)n1CC.
What is the InChIKey of 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is FEAQCEAHBSZPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2S/c1-4-7(3)6-8-11-12-9(13(8)5-2)16(10,14)15/h7H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride?
4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 249.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(2-methylbutyl)-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165463011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).