2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol

C15H19F2N3O3S — CID 54332915

IUPAC2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol
SMILESC[C@@H](SC(CO)CO)[C@@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2N3O3S/c1-9(24-11(6-21)7-22)15(23,5-14-18-8-19-20-14)12-3-2-10(16)4-13(12)17/h2-4,8-9,11,21-23H,5-7H2,1H3,(H,18,19,20)/t9-,15+/m1/s1
InChIKeySZPGIFWLDRTUJF-PSLIRLAXSA-N
MW359.40 g/mol
LogP0.99
Rot. Bonds8

About 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol

2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol (PubChem CID 54332915) has the molecular formula C15H19F2N3O3S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol
PubChem CID54332915
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol
SMILESC[C@@H](SC(CO)CO)[C@@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2N3O3S/c1-9(24-11(6-21)7-22)15(23,5-14-18-8-19-20-14)12-3-2-10(16)4-13(12)17/h2-4,8-9,11,21-23H,5-7H2,1H3,(H,18,19,20)/t9-,15+/m1/s1
InChIKeySZPGIFWLDRTUJF-PSLIRLAXSA-N
XLogP0.99
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)-2-hydroxyethyl]-thio]-1-(1H-1,2,4-triazol-1-yl)-2-butanol
CID 10594623
(RS)-2-(2,4-difluorophenyl)-3-[(1,3-dihydroxy-2-propyl)thio]-3-methyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol
CID 18363338
2-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
CID 18766396
6-fluoro-2-(1H-1,2,4-triazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
CID 20185226
2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 21147793
1-phenyl-2-(1H-1,2,4-triazol-5-yl)-1-[1-(trifluoromethylsulfanyl)cyclopropyl]ethanol
CID 53947397
2-[(2R,3R)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]sulfanylpropane-1,3-diol
CID 53985047
[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
CID 54284508
[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-yl)propyl] methanesulfonate
CID 54284509
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
CID 54291226
(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol
CID 54453600
2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1H-1,2,4-triazol-5-yl)hexan-2-ol
CID 56979208

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol (CID 54332915) is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The canonical SMILES for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol is C[C@@H](SC(CO)CO)[C@@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The InChIKey is SZPGIFWLDRTUJF-PSLIRLAXSA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c1-9(24-11(6-21)7-22)15(23,5-14-18-8-19-20-14)12-3-2-10(16)4-13(12)17/h2-4,8-9,11,21-23H,5-7H2,1H3,(H,18,19,20)/t9-,15+/m1/s1.
What are the key properties of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol?
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol has a molecular weight of 359.40 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]sulfanylpropane-1,3-diol is sourced from PubChem (CID 54332915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).