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

C9H16FN3O2S — CID 165462958

IUPAC4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCc1nnc(S(=O)(=O)F)n1CC(C)(C)C
InChIInChI=1S/C9H16FN3O2S/c1-5-7-11-12-8(16(10,14)15)13(7)6-9(2,3)4/h5-6H2,1-4H3
InChIKeyHARHVJUNGQHQFR-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.54
Rot. Bonds3

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

4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165462958) has the molecular formula C9H16FN3O2S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165462958
Molecular FormulaC9H16FN3O2S
Molecular Weight249.31 g/mol
Exact Mass249.09
IUPAC Name4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCc1nnc(S(=O)(=O)F)n1CC(C)(C)C
InChIInChI=1S/C9H16FN3O2S/c1-5-7-11-12-8(16(10,14)15)13(7)6-9(2,3)4/h5-6H2,1-4H3
InChIKeyHARHVJUNGQHQFR-UHFFFAOYSA-N
XLogP1.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonamide
CID 103311345
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonamide
CID 103311346
4-Propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018677
4-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018692
4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104019478
4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019483
4-Ethyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019500
4-Ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019535
5-(difluoromethyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104019635

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165462958) is 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride is CCc1nnc(S(=O)(=O)F)n1CC(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is HARHVJUNGQHQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O2S/c1-5-7-11-12-8(16(10,14)15)13(7)6-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride?
4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 249.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-5-ethyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165462958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).