5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole

C10H17N3O3S — CID 96996272

IUPAC5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole
SMILESCCc1nc(S(=O)(=O)C[C@H]2CCCCO2)n[nH]1
InChIInChI=1S/C10H17N3O3S/c1-2-9-11-10(13-12-9)17(14,15)7-8-5-3-4-6-16-8/h8H,2-7H2,1H3,(H,11,12,13)/t8-/m1/s1
InChIKeyYEEHGPGJTDYACJ-MRVPVSSYSA-N
MW259.33 g/mol
LogP0.71
Rot. Bonds4

About 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole

5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 96996272) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole
PubChem CID96996272
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole
SMILESCCc1nc(S(=O)(=O)C[C@H]2CCCCO2)n[nH]1
InChIInChI=1S/C10H17N3O3S/c1-2-9-11-10(13-12-9)17(14,15)7-8-5-3-4-6-16-8/h8H,2-7H2,1H3,(H,11,12,13)/t8-/m1/s1
InChIKeyYEEHGPGJTDYACJ-MRVPVSSYSA-N
XLogP0.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-cyclopentylethyl)-3-(oxolan-2-ylmethylsulfonyl)-1H-1,2,4-triazole
CID 126770799
2-[(3,4-dimethylphenyl)sulfonylmethyl]oxane
CID 71979163
2-(oxan-2-ylmethylsulfonyl)ethanol
CID 71857024
4-amino-5-ethyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
CID 62081323
N-[2-(ethylamino)ethyl]-1-(oxan-2-yl)methanesulfonamide
CID 119973445
(2R)-2-ethyloxolane
CID 641529
(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
3,5-diethyl-1-(oxan-2-ylmethyl)pyrazole-4-sulfonamide
CID 82700004
2-[(3-bromo-4-methylphenyl)sulfonylmethyl]oxane
CID 145425719
2-methyl-6-(oxan-2-ylmethylsulfonyl)aniline
CID 81188241
2-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 64716675
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 83102546

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole (CID 96996272) is 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole is CCc1nc(S(=O)(=O)C[C@H]2CCCCO2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is YEEHGPGJTDYACJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-2-9-11-10(13-12-9)17(14,15)7-8-5-3-4-6-16-8/h8H,2-7H2,1H3,(H,11,12,13)/t8-/m1/s1.
What are the key properties of 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole?
5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 259.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[(2R)-oxan-2-yl]methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 96996272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).