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

C10H18FN3O2S — CID 165476833

IUPAC5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)CCc1nnc(S(=O)(=O)F)n1C(C)C
InChIInChI=1S/C10H18FN3O2S/c1-7(2)5-6-9-12-13-10(17(11,15)16)14(9)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeySRKPHTNPLHPZGI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.11
Rot. Bonds5

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

5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 165476833) has the molecular formula C10H18FN3O2S and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID165476833
Molecular FormulaC10H18FN3O2S
Molecular Weight263.34 g/mol
Exact Mass263.11
IUPAC Name5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)CCc1nnc(S(=O)(=O)F)n1C(C)C
InChIInChI=1S/C10H18FN3O2S/c1-7(2)5-6-9-12-13-10(17(11,15)16)14(9)8(3)4/h7-8H,5-6H2,1-4H3
InChIKeySRKPHTNPLHPZGI-UHFFFAOYSA-N
XLogP2.11
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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
5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 104018554
4-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018692
5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019645
5-(4,4-Difluorocyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020205
4-(2-Methylpropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020318
5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 104020882
5-(4,4-Difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366130
5-(3,3-Difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 114226824
5-(3,3-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 114226825
5-(3,3-Difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 114226826
4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462954

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride (CID 165476833) is 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is CC(C)CCc1nnc(S(=O)(=O)F)n1C(C)C.
What is the InChIKey of 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is SRKPHTNPLHPZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3O2S/c1-7(2)5-6-9-12-13-10(17(11,15)16)14(9)8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride?
5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 263.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 165476833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).