3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole

C13H15F2N3O2S — CID 97108724

IUPAC3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)(=O)[C@@H](C)c2c(F)cccc2F)n1C
InChIInChI=1S/C13H15F2N3O2S/c1-8(13-10(14)5-4-6-11(13)15)21(19,20)7-12-17-16-9(2)18(12)3/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyBJDBUVHGOCFHHX-QMMMGPOBSA-N
MW315.35 g/mol
LogP2.08
Rot. Bonds4

About 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole

3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 97108724) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID97108724
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)(=O)[C@@H](C)c2c(F)cccc2F)n1C
InChIInChI=1S/C13H15F2N3O2S/c1-8(13-10(14)5-4-6-11(13)15)21(19,20)7-12-17-16-9(2)18(12)3/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyBJDBUVHGOCFHHX-QMMMGPOBSA-N
XLogP2.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2743787
3-(benzylsulfanyl)-4-ethyl-5-methyl-4H-1,2,4-triazole
CID 672558
N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 2494891
5-[(2-Fluorophenyl)methylthio]-3-methyl-4-(methylethyl)-1,2,4-triazole
CID 6467916
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]-1-(2-fluorophenyl)-N-methylmethanesulfonamide
CID 71978423
3,4-Dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 75418963
4-Cyclopropyl-3-((4-fluorobenzyl)thio)-5-methyl-4h-1,2,4-triazole
CID 123193568
4-Cyclopropyl-3-((3-fluorobenzyl)thio)-5-methyl-4h-1,2,4-triazole
CID 129732119
4-Cyclopropyl-3-((2-fluorobenzyl)thio)-5-methyl-4h-1,2,4-triazole
CID 129732189
3,4-diethyl-5-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 6466221

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole (CID 97108724) is 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CS(=O)(=O)[C@@H](C)c2c(F)cccc2F)n1C.
What is the InChIKey of 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is BJDBUVHGOCFHHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-8(13-10(14)5-4-6-11(13)15)21(19,20)7-12-17-16-9(2)18(12)3/h4-6,8H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 315.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(2,6-difluorophenyl)ethyl]sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 97108724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).