5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

C18H19N3O2S — CID 50958608

IUPAC5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1ccc(Cc2nc(CCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N3O2S/c1-24(22,23)16-10-7-15(8-11-16)13-18-19-17(20-21-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21)
InChIKeyAQIODKNSNDXICS-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.58
Rot. Bonds6

About 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50958608) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID50958608
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1ccc(Cc2nc(CCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N3O2S/c1-24(22,23)16-10-7-15(8-11-16)13-18-19-17(20-21-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21)
InChIKeyAQIODKNSNDXICS-UHFFFAOYSA-N
XLogP2.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenylethyl)-5-propyl-1H-1,2,4-triazole
CID 61337716
[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79601055
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 98016980
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090383
4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090386
N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]thiophene-2-sulfonamide
CID 56720881
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
4-ethoxy-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090380
1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 46354901

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole (CID 50958608) is 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole is CS(=O)(=O)c1ccc(Cc2nc(CCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is AQIODKNSNDXICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-24(22,23)16-10-7-15(8-11-16)13-18-19-17(20-21-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21).
What are the key properties of 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole?
5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 341.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50958608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).