4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole

C15H21N3O2S — CID 112717752

IUPAC4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole
SMILESCCC(Cc1cn[nH]n1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C15H21N3O2S/c1-4-12(9-14-10-16-18-17-14)13-5-7-15(8-6-13)21(19,20)11(2)3/h5-8,10-12H,4,9H2,1-3H3,(H,16,17,18)
InChIKeyPBJMMMMVCMHWFO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.72
Rot. Bonds6

About 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole

4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole (PubChem CID 112717752) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole
PubChem CID112717752
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole
SMILESCCC(Cc1cn[nH]n1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C15H21N3O2S/c1-4-12(9-14-10-16-18-17-14)13-5-7-15(8-6-13)21(19,20)11(2)3/h5-8,10-12H,4,9H2,1-3H3,(H,16,17,18)
InChIKeyPBJMMMMVCMHWFO-UHFFFAOYSA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole?
The IUPAC name of 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole (CID 112717752) is 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole is CCC(Cc1cn[nH]n1)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole?
The InChIKey is PBJMMMMVCMHWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-12(9-14-10-16-18-17-14)13-5-7-15(8-6-13)21(19,20)11(2)3/h5-8,10-12H,4,9H2,1-3H3,(H,16,17,18).
What are the key properties of 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole?
4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole has a molecular weight of 307.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole is sourced from PubChem (CID 112717752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).