5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride

C9H14FN3O2S — CID 165465910

IUPAC5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCC(C)c1nnc(S(=O)(=O)F)n1C1CC1
InChIInChI=1S/C9H14FN3O2S/c1-3-6(2)8-11-12-9(16(10,14)15)13(8)7-4-5-7/h6-7H,3-5H2,1-2H3
InChIKeyIJFAQZKHBMBPHC-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds4

About 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride

5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165465910) has the molecular formula C9H14FN3O2S and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165465910
Molecular FormulaC9H14FN3O2S
Molecular Weight247.29 g/mol
Exact Mass247.08
IUPAC Name5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCCC(C)c1nnc(S(=O)(=O)F)n1C1CC1
InChIInChI=1S/C9H14FN3O2S/c1-3-6(2)8-11-12-9(16(10,14)15)13(8)7-4-5-7/h6-7H,3-5H2,1-2H3
InChIKeyIJFAQZKHBMBPHC-UHFFFAOYSA-N
XLogP1.78
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311339
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-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 103311343
4-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonamide
CID 103311344
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-Cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018948
4-Cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018963
4-Propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104019779
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

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride (CID 165465910) is 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride is CCC(C)c1nnc(S(=O)(=O)F)n1C1CC1.
What is the InChIKey of 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is IJFAQZKHBMBPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2S/c1-3-6(2)8-11-12-9(16(10,14)15)13(8)7-4-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride?
5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 247.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-cyclopropyl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165465910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).