[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate

C15H19F2N3O4S — CID 57115825

IUPAC[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H](C)[C@](O)(Cn1cncn1)c1c(F)cccc1F
InChIInChI=1S/C15H19F2N3O4S/c1-10(11(2)24-25(3,22)23)15(21,7-20-9-18-8-19-20)14-12(16)5-4-6-13(14)17/h4-6,8-11,21H,7H2,1-3H3/t10-,11-,15+/m0/s1
InChIKeyITKYBTQBBURZSJ-ZIBATOQPSA-N
MW375.40 g/mol
LogP1.44
Rot. Bonds7

About [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate

[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate (PubChem CID 57115825) has the molecular formula C15H19F2N3O4S and a molecular weight of 375.40 g/mol. Its IUPAC name is [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
PubChem CID57115825
Molecular FormulaC15H19F2N3O4S
Molecular Weight375.40 g/mol
Exact Mass375.11
IUPAC Name[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H](C)[C@](O)(Cn1cncn1)c1c(F)cccc1F
InChIInChI=1S/C15H19F2N3O4S/c1-10(11(2)24-25(3,22)23)15(21,7-20-9-18-8-19-20)14-12(16)5-4-6-13(14)17/h4-6,8-11,21H,7H2,1-3H3/t10-,11-,15+/m0/s1
InChIKeyITKYBTQBBURZSJ-ZIBATOQPSA-N
XLogP1.44
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
CID 54129218
(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoate
CID 67913094
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
2-(2-fluorophenyl)-3-(triazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18986656
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
CID 11717915
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate (CID 57115825) is [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate is C[C@H](OS(C)(=O)=O)[C@H](C)[C@](O)(Cn1cncn1)c1c(F)cccc1F.
What is the InChIKey of [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
The InChIKey is ITKYBTQBBURZSJ-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H19F2N3O4S/c1-10(11(2)24-25(3,22)23)15(21,7-20-9-18-8-19-20)14-12(16)5-4-6-13(14)17/h4-6,8-11,21H,7H2,1-3H3/t10-,11-,15+/m0/s1.
What are the key properties of [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate has a molecular weight of 375.40 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 57115825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).