5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole

C16H23N3O2S — CID 95125175

IUPAC5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC[S@@](=O)CCc1nc(C(C)C)nn1-c1ccccc1OC
InChIInChI=1S/C16H23N3O2S/c1-5-22(20)11-10-15-17-16(12(2)3)18-19(15)13-8-6-7-9-14(13)21-4/h6-9,12H,5,10-11H2,1-4H3/t22-/m1/s1
InChIKeyRYONNFLNWMMOGN-JOCHJYFZSA-N
MW321.45 g/mol
LogP2.71
Rot. Bonds7

About 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole

5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole (PubChem CID 95125175) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole
PubChem CID95125175
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC[S@@](=O)CCc1nc(C(C)C)nn1-c1ccccc1OC
InChIInChI=1S/C16H23N3O2S/c1-5-22(20)11-10-15-17-16(12(2)3)18-19(15)13-8-6-7-9-14(13)21-4/h6-9,12H,5,10-11H2,1-4H3/t22-/m1/s1
InChIKeyRYONNFLNWMMOGN-JOCHJYFZSA-N
XLogP2.71
TPSA57.01 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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propan-1-ol
CID 95129186
1-(2-methoxyphenyl)-5-[(2R)-oxan-2-yl]-3-propan-2-yl-1,2,4-triazole
CID 95140379
2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 98022813
3-[2-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]oxolan-2-one
CID 50983362
[5-methoxy-1-(2-methoxyphenyl)-3-propan-2-ylpyrazol-4-yl]methanol
CID 117123466
[1-(2-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66440981
4-(chloromethyl)-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 66438831
5-ethyl-1-(2-methoxyphenyl)tetrazole
CID 23117976
3-tert-butyl-1-(2-methoxyphenyl)-5-propan-2-ylpyrazole
CID 58171700
1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-[(2R)-2-pyrazol-1-ylpropyl]-1,2,4-triazole
CID 95122009
1-(2-methoxyphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361800
2-[5-methoxy-1-(2-methoxyphenyl)-3-methylpyrazol-4-yl]ethanamine
CID 117123596

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole (CID 95125175) is 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole is CC[S@@](=O)CCc1nc(C(C)C)nn1-c1ccccc1OC.
What is the InChIKey of 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole?
The InChIKey is RYONNFLNWMMOGN-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-5-22(20)11-10-15-17-16(12(2)3)18-19(15)13-8-6-7-9-14(13)21-4/h6-9,12H,5,10-11H2,1-4H3/t22-/m1/s1.
What are the key properties of 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole?
5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole has a molecular weight of 321.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(R)-ethylsulfinyl]ethyl]-1-(2-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 95125175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).