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

C15H19F2N3O3S — CID 10594623

IUPAC2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
SMILESC[C@@H](SC(CO)CO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2N3O3S/c1-10(24-12(5-21)6-22)15(23,7-20-9-18-8-19-20)13-3-2-11(16)4-14(13)17/h2-4,8-10,12,21-23H,5-7H2,1H3/t10-,15-/m1/s1
InChIKeySQMIRNSTHPHKKB-MEBBXXQBSA-N
MW359.40 g/mol
LogP0.92
Rot. Bonds8

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

2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol (PubChem CID 10594623) 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-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
PubChem CID10594623
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol
SMILESC[C@@H](SC(CO)CO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2N3O3S/c1-10(24-12(5-21)6-22)15(23,7-20-9-18-8-19-20)13-3-2-11(16)4-14(13)17/h2-4,8-10,12,21-23H,5-7H2,1H3/t10-,15-/m1/s1
InChIKeySQMIRNSTHPHKKB-MEBBXXQBSA-N
XLogP0.92
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol (CID 10594623) is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The canonical SMILES for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol is C[C@@H](SC(CO)CO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
The InChIKey is SQMIRNSTHPHKKB-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c1-10(24-12(5-21)6-22)15(23,7-20-9-18-8-19-20)13-3-2-11(16)4-14(13)17/h2-4,8-10,12,21-23H,5-7H2,1H3/t10-,15-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol?
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol has a molecular weight of 359.40 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol is sourced from PubChem (CID 10594623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).