3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one

C13H15N3O4S — CID 160687888

IUPAC3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCS(=O)(=O)C1C[C@H](Oc2n[nH]c(=O)[nH]2)Cc2ccccc21
InChIInChI=1S/C13H15N3O4S/c1-21(18,19)11-7-9(20-13-14-12(17)15-16-13)6-8-4-2-3-5-10(8)11/h2-5,9,11H,6-7H2,1H3,(H2,14,15,16,17)/t9-,11?/m1/s1
InChIKeyXRCLRPOEKFXQPF-BFHBGLAWSA-N
MW309.35 g/mol
LogP0.58
Rot. Bonds3

About 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 160687888) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID160687888
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCS(=O)(=O)C1C[C@H](Oc2n[nH]c(=O)[nH]2)Cc2ccccc21
InChIInChI=1S/C13H15N3O4S/c1-21(18,19)11-7-9(20-13-14-12(17)15-16-13)6-8-4-2-3-5-10(8)11/h2-5,9,11H,6-7H2,1H3,(H2,14,15,16,17)/t9-,11?/m1/s1
InChIKeyXRCLRPOEKFXQPF-BFHBGLAWSA-N
XLogP0.58
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazol-2-one
CID 158375535
3-[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-2,5-dione
CID 157420310
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole
CID 66394776
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684497
N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 95318308
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanesulfonamide
CID 130687139
4-(2-methyl-2,3-dihydro-1H-inden-1-yl)-2H-phthalazin-1-one
CID 70867807
benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134450813
N-(2-amino-2,3-dihydro-1H-inden-1-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 63766590
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614
(2R,3R)-3-methyl-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144958529

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one (CID 160687888) is 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one is CS(=O)(=O)C1C[C@H](Oc2n[nH]c(=O)[nH]2)Cc2ccccc21.
What is the InChIKey of 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XRCLRPOEKFXQPF-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-21(18,19)11-7-9(20-13-14-12(17)15-16-13)6-8-4-2-3-5-10(8)11/h2-5,9,11H,6-7H2,1H3,(H2,14,15,16,17)/t9-,11?/m1/s1.
What are the key properties of 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 309.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 160687888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).