5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide

C6H11FN4O2S — CID 130561827

IUPAC5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide
SMILESCn1c(C(C)(C)F)nnc1S(N)(=O)=O
InChIInChI=1S/C6H11FN4O2S/c1-6(2,7)4-9-10-5(11(4)3)14(8,12)13/h1-3H3,(H2,8,12,13)
InChIKeyXVBUGQOTDFSWMC-UHFFFAOYSA-N
MW222.24 g/mol
LogP-0.33
Rot. Bonds2

About 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide

5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide (PubChem CID 130561827) has the molecular formula C6H11FN4O2S and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide
PubChem CID130561827
Molecular FormulaC6H11FN4O2S
Molecular Weight222.24 g/mol
Exact Mass222.06
IUPAC Name5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide
SMILESCn1c(C(C)(C)F)nnc1S(N)(=O)=O
InChIInChI=1S/C6H11FN4O2S/c1-6(2,7)4-9-10-5(11(4)3)14(8,12)13/h1-3H3,(H2,8,12,13)
InChIKeyXVBUGQOTDFSWMC-UHFFFAOYSA-N
XLogP-0.33
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonamide
CID 103213839
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
CID 103213841
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide (CID 130561827) is 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide is Cn1c(C(C)(C)F)nnc1S(N)(=O)=O.
What is the InChIKey of 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is XVBUGQOTDFSWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN4O2S/c1-6(2,7)4-9-10-5(11(4)3)14(8,12)13/h1-3H3,(H2,8,12,13).
What are the key properties of 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide?
5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 222.24 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 130561827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).