[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate

C14H13F2N3O4S — CID 10089691

IUPAC[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@](Cn1cncn1)(C(C)=S(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2N3O4S/c1-9(24(21)22)14(23-10(2)20,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-8H,6H2,1-2H3/t14-/m1/s1
InChIKeyJELFTCMJDSRPKE-CQSZACIVSA-N
MW357.34 g/mol
LogP1.09
Rot. Bonds5

About [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate

[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate (PubChem CID 10089691) has the molecular formula C14H13F2N3O4S and a molecular weight of 357.34 g/mol. Its IUPAC name is [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
PubChem CID10089691
Molecular FormulaC14H13F2N3O4S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@](Cn1cncn1)(C(C)=S(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2N3O4S/c1-9(24(21)22)14(23-10(2)20,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-8H,6H2,1-2H3/t14-/m1/s1
InChIKeyJELFTCMJDSRPKE-CQSZACIVSA-N
XLogP1.09
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]sulfonylethyl acetate
CID 19593122
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate?
The IUPAC name of [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate (CID 10089691) is [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate.
What is the SMILES notation for [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate?
The canonical SMILES for [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate is CC(=O)O[C@](Cn1cncn1)(C(C)=S(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate?
The InChIKey is JELFTCMJDSRPKE-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13F2N3O4S/c1-9(24(21)22)14(23-10(2)20,6-19-8-17-7-18-19)12-4-3-11(15)5-13(12)16/h3-5,7-8H,6H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate?
[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate has a molecular weight of 357.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate is sourced from PubChem (CID 10089691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).