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

C10H18FN3O2S — CID 165488264

IUPAC5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)n1c(CC(C)(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C10H18FN3O2S/c1-7(2)14-8(6-10(3,4)5)12-13-9(14)17(11,15)16/h7H,6H2,1-5H3
InChIKeyIOYOPWIOIJLIMM-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.11
Rot. Bonds3

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

5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165488264) has the molecular formula C10H18FN3O2S and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165488264
Molecular FormulaC10H18FN3O2S
Molecular Weight263.34 g/mol
Exact Mass263.11
IUPAC Name5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)n1c(CC(C)(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C10H18FN3O2S/c1-7(2)14-8(6-10(3,4)5)12-13-9(14)17(11,15)16/h7H,6H2,1-5H3
InChIKeyIOYOPWIOIJLIMM-UHFFFAOYSA-N
XLogP2.11
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.11
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-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-Propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019779
4-(2-Methylpropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020318
4-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonamide
CID 104020852
4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462954
5-ethyl-4-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462955
5-ethyl-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462957
4-(2,2-dimethylpropyl)-5-ethyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462958
5-(2-methylpropyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462959
4-methyl-5-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462992

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (CID 165488264) is 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is CC(C)n1c(CC(C)(C)C)nnc1S(=O)(=O)F.
What is the InChIKey of 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is IOYOPWIOIJLIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3O2S/c1-7(2)14-8(6-10(3,4)5)12-13-9(14)17(11,15)16/h7H,6H2,1-5H3.
What are the key properties of 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 263.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165488264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).