[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate

C15H19ClFN3O4S — CID 54129218

IUPAC[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
SMILESCC(OS(C)(=O)=O)[C@@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H19ClFN3O4S/c1-10(11(2)24-25(3,22)23)15(21,7-20-9-18-8-19-20)13-5-4-12(17)6-14(13)16/h4-6,8-11,21H,7H2,1-3H3/t10-,11?,15-/m1/s1
InChIKeyNTDPQMZPIDOOGO-MKOUYDOKSA-N
MW391.85 g/mol
LogP1.96
Rot. Bonds7

About [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate

[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate (PubChem CID 54129218) has the molecular formula C15H19ClFN3O4S and a molecular weight of 391.85 g/mol. Its IUPAC name is [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
PubChem CID54129218
Molecular FormulaC15H19ClFN3O4S
Molecular Weight391.85 g/mol
Exact Mass391.08
IUPAC Name[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
SMILESCC(OS(C)(=O)=O)[C@@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H19ClFN3O4S/c1-10(11(2)24-25(3,22)23)15(21,7-20-9-18-8-19-20)13-5-4-12(17)6-14(13)16/h4-6,8-11,21H,7H2,1-3H3/t10-,11?,15-/m1/s1
InChIKeyNTDPQMZPIDOOGO-MKOUYDOKSA-N
XLogP1.96
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 51.96
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

[(2S,3S,4R)-4-(2,6-difluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate
CID 57115825
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(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-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 124577307
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
The IUPAC name of [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate (CID 54129218) is [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate is CC(OS(C)(=O)=O)[C@@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1Cl.
What is the InChIKey of [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
The InChIKey is NTDPQMZPIDOOGO-MKOUYDOKSA-N. The full InChI is InChI=1S/C15H19ClFN3O4S/c1-10(11(2)24-25(3,22)23)15(21,7-20-9-18-8-19-20)13-5-4-12(17)6-14(13)16/h4-6,8-11,21H,7H2,1-3H3/t10-,11?,15-/m1/s1.
What are the key properties of [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate?
[(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate has a molecular weight of 391.85 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(2-chloro-4-fluorophenyl)-4-hydroxy-3-methyl-5-(1,2,4-triazol-1-yl)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 54129218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).