4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole

C12H15N3O2S — CID 112717688

IUPAC4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
SMILESCC(Cc1cn[nH]n1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15N3O2S/c1-9(6-11-8-13-15-14-11)10-4-3-5-12(7-10)18(2,16)17/h3-5,7-9H,6H2,1-2H3,(H,13,14,15)
InChIKeyAEFXBKUPWQGEEL-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.55
Rot. Bonds4

About 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole

4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole (PubChem CID 112717688) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
PubChem CID112717688
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
SMILESCC(Cc1cn[nH]n1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15N3O2S/c1-9(6-11-8-13-15-14-11)10-4-3-5-12(7-10)18(2,16)17/h3-5,7-9H,6H2,1-2H3,(H,13,14,15)
InChIKeyAEFXBKUPWQGEEL-UHFFFAOYSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole
CID 112717739
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole
CID 112717764
4-[2-(4-ethoxy-3-methoxyphenyl)propyl]-2H-triazole
CID 112719219
4-[2-(4-propan-2-ylsulfonylphenyl)butyl]-2H-triazole
CID 112717752
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene
CID 126710675
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole (CID 112717688) is 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole is CC(Cc1cn[nH]n1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole?
The InChIKey is AEFXBKUPWQGEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9(6-11-8-13-15-14-11)10-4-3-5-12(7-10)18(2,16)17/h3-5,7-9H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole?
4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole has a molecular weight of 265.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole is sourced from PubChem (CID 112717688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).