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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Related Compounds

4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole
CID 112717764
4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole
CID 112717739
4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
CID 112717688
2-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82497202
N-[2-methyl-3-(2H-triazol-4-ylmethyl)pentan-2-yl]-N-pentan-2-ylmethanesulfonamide
CID 123583480
3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile
CID 116955174
2-methyl-1-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82499664
1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
CID 112717748
5-(4-propan-2-ylsulfonylphenyl)hexane-2,3-diol
CID 83927137
4-butan-2-yl-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532769
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
4-methyl-N-propan-2-yl-N-(2H-triazol-4-yl)benzenesulfonamide
CID 69483840

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).