3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole

C12H14FN3O2S — CID 71905719

IUPAC3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole
SMILESCCc1nnc(CS(=O)(=O)c2ccccc2F)n1C
InChIInChI=1S/C12H14FN3O2S/c1-3-11-14-15-12(16(11)2)8-19(17,18)10-7-5-4-6-9(10)13/h4-7H,3,8H2,1-2H3
InChIKeyHRZOBAUBONDWBW-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.49
Rot. Bonds4

About 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole

3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole (PubChem CID 71905719) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole
PubChem CID71905719
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole
SMILESCCc1nnc(CS(=O)(=O)c2ccccc2F)n1C
InChIInChI=1S/C12H14FN3O2S/c1-3-11-14-15-12(16(11)2)8-19(17,18)10-7-5-4-6-9(10)13/h4-7H,3,8H2,1-2H3
InChIKeyHRZOBAUBONDWBW-UHFFFAOYSA-N
XLogP1.49
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-{[5-(sec-butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-fluorobenzenesulfonamide
CID 3774819
7-[2-(benzenesulfonyl)ethyl]-3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53570268
7-[2-(benzenesulfonyl)ethyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53575814
7-[3-(benzenesulfonyl)propyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53595814
3-[(3,4-Dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 71905720
3-Ethyl-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 71934683
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 71978421
7-[2-(benzenesulfonyl)ethyl]-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 72044017
7-[3-(benzenesulfonyl)propyl]-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 72142117
3,4-Dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 75418963
3-[2-(4-Fluorophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2822460
2-[4-Ethyl-5-[2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 72107491

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole (CID 71905719) is 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole is CCc1nnc(CS(=O)(=O)c2ccccc2F)n1C.
What is the InChIKey of 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole?
The InChIKey is HRZOBAUBONDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-3-11-14-15-12(16(11)2)8-19(17,18)10-7-5-4-6-9(10)13/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole?
3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole has a molecular weight of 283.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2-fluorophenyl)sulfonylmethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 71905719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).