5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride

C8H14FN3O2S — CID 165463000

IUPAC5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(C(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C8H14FN3O2S/c1-4-5-12-7(6(2)3)10-11-8(12)15(9,13)14/h6H,4-5H2,1-3H3
InChIKeyUABSJZIDNXUWRK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.47
Rot. Bonds4

About 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride

5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165463000) has the molecular formula C8H14FN3O2S and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165463000
Molecular FormulaC8H14FN3O2S
Molecular Weight235.28 g/mol
Exact Mass235.08
IUPAC Name5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCCn1c(C(C)C)nnc1S(=O)(=O)F
InChIInChI=1S/C8H14FN3O2S/c1-4-5-12-7(6(2)3)10-11-8(12)15(9,13)14/h6H,4-5H2,1-3H3
InChIKeyUABSJZIDNXUWRK-UHFFFAOYSA-N
XLogP1.47
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213813
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311339
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
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311342
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 103311343
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
5-(Difluoromethyl)-4-(propan-2-YL)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104018545
4-Propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018671
4-Propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018677

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165463000) is 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is CCCn1c(C(C)C)nnc1S(=O)(=O)F.
What is the InChIKey of 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is UABSJZIDNXUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O2S/c1-4-5-12-7(6(2)3)10-11-8(12)15(9,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride?
5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 235.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4-propyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165463000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).