1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole

C16H23N3O2S — CID 112717717

IUPAC1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole
SMILESCCCS(=O)(=O)c1cccc(C(C)Cc2cn(CC)nn2)c1
InChIInChI=1S/C16H23N3O2S/c1-4-9-22(20,21)16-8-6-7-14(11-16)13(3)10-15-12-19(5-2)18-17-15/h6-8,11-13H,4-5,9-10H2,1-3H3
InChIKeyKSJVILYGKGLUJL-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.83
Rot. Bonds7

About 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole

1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole (PubChem CID 112717717) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole
PubChem CID112717717
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole
SMILESCCCS(=O)(=O)c1cccc(C(C)Cc2cn(CC)nn2)c1
InChIInChI=1S/C16H23N3O2S/c1-4-9-22(20,21)16-8-6-7-14(11-16)13(3)10-15-12-19(5-2)18-17-15/h6-8,11-13H,4-5,9-10H2,1-3H3
InChIKeyKSJVILYGKGLUJL-UHFFFAOYSA-N
XLogP2.83
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-Benzyltriazol-4-yl)methylimino-oxo-phenyl-undecyl-lambda6-sulfane
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[1-[[3,5-Bis(dodecylsulfanylmethyl)phenyl]methyl]triazol-4-yl]methanesulfonic acid
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4-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazole
CID 56711397
1-Methyl-4-[2-(4-methylphenyl)sulfonylethyl]triazole
CID 132322300
[4-[2-Tert-butylsulfinyl-1-(3,4-difluorophenyl)ethyl]triazol-1-yl]methyl-trimethylsilane
CID 160368838
1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]propyl]piperidine
CID 170636568
1-[2-[4-[[3-(Trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine
CID 170636581
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine
CID 170636598
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine
CID 170636616
1-Benzyl-4-(4-methylsulfonylphenyl)triazole
CID 56930129
1-[2-(4-Methylphenyl)sulfonylethyl]-4-phenyltriazole
CID 102177681
1-[2-(4-Methylphenyl)sulfonylethyl]-5-phenyltriazole
CID 102177690

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole?
The IUPAC name of 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole (CID 112717717) is 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole.
What is the SMILES notation for 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole?
The canonical SMILES for 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole is CCCS(=O)(=O)c1cccc(C(C)Cc2cn(CC)nn2)c1.
What is the InChIKey of 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole?
The InChIKey is KSJVILYGKGLUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-9-22(20,21)16-8-6-7-14(11-16)13(3)10-15-12-19(5-2)18-17-15/h6-8,11-13H,4-5,9-10H2,1-3H3.
What are the key properties of 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole?
1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole has a molecular weight of 321.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole is sourced from PubChem (CID 112717717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).