(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C18H20F2N6OS3 — CID 139722338

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nsnc1N1CCSCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N6OS3/c1-12(29-17-16(23-30-24-17)25-4-6-28-7-5-25)18(27,9-26-11-21-10-22-26)14-3-2-13(19)8-15(14)20/h2-3,8,10-12,27H,4-7,9H2,1H3/t12-,18-/m1/s1
InChIKeyUNMCCSBLTHEOCF-KZULUSFZSA-N
MW470.60 g/mol
LogP3.03
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139722338) has the molecular formula C18H20F2N6OS3 and a molecular weight of 470.60 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139722338
Molecular FormulaC18H20F2N6OS3
Molecular Weight470.60 g/mol
Exact Mass470.08
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nsnc1N1CCSCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N6OS3/c1-12(29-17-16(23-30-24-17)25-4-6-28-7-5-25)18(27,9-26-11-21-10-22-26)14-3-2-13(19)8-15(14)20/h2-3,8,10-12,27H,4-7,9H2,1H3/t12-,18-/m1/s1
InChIKeyUNMCCSBLTHEOCF-KZULUSFZSA-N
XLogP3.03
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-thieno[3,4-d][1,2]thiazol-3-ylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57088673
2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700906
(3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700909
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl] pyrrolidine-1-carbodithioate
CID 88524749
2-(2,4-difluorophenyl)-3-[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67699699
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139722311
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
2-(2,4-difluorophenyl)-3-[[3-(phenoxymethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67698992
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139722338) is (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](Sc1nsnc1N1CCSCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is UNMCCSBLTHEOCF-KZULUSFZSA-N. The full InChI is InChI=1S/C18H20F2N6OS3/c1-12(29-17-16(23-30-24-17)25-4-6-28-7-5-25)18(27,9-26-11-21-10-22-26)14-3-2-13(19)8-15(14)20/h2-3,8,10-12,27H,4-7,9H2,1H3/t12-,18-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 470.60 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[(4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139722338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).