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

C21H16F5N5OS2 — CID 67699570

IUPAC(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol
SMILESC[C@@H](Sc1nc(-c2cccc(C(F)(F)F)c2)ns1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H16F5N5OS2/c1-12(20(32,9-31-11-27-10-28-31)16-6-5-15(22)8-17(16)23)33-19-29-18(30-34-19)13-3-2-4-14(7-13)21(24,25)26/h2-8,10-12,32H,9H2,1H3/t12-,20?/m1/s1
InChIKeyUYNUZVVVRQBSHE-ZRIYNBNISA-N
MW513.52 g/mol
LogP5.16
Rot. Bonds7

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

(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol (PubChem CID 67699570) has the molecular formula C21H16F5N5OS2 and a molecular weight of 513.52 g/mol. Its IUPAC name is (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol
PubChem CID67699570
Molecular FormulaC21H16F5N5OS2
Molecular Weight513.52 g/mol
Exact Mass513.07
IUPAC Name(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol
SMILESC[C@@H](Sc1nc(-c2cccc(C(F)(F)F)c2)ns1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H16F5N5OS2/c1-12(20(32,9-31-11-27-10-28-31)16-6-5-15(22)8-17(16)23)33-19-29-18(30-34-19)13-3-2-4-14(7-13)21(24,25)26/h2-8,10-12,32H,9H2,1H3/t12-,20?/m1/s1
InChIKeyUYNUZVVVRQBSHE-ZRIYNBNISA-N
XLogP5.16
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
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
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
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
2-(2,4-difluorophenyl)-3-[[3-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700992
(3R)-2-(2,4-difluorophenyl)-3-[[3-[2-(4-methoxyphenyl)ethenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67700996
(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
(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-[[4-[2-(2,3-dichlorophenyl)ethenyl]-1,3-thiazol-2-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139722312
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol
CID 68644922

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol?
The IUPAC name of (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol (CID 67699570) is (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol.
What is the SMILES notation for (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol?
The canonical SMILES for (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol is C[C@@H](Sc1nc(-c2cccc(C(F)(F)F)c2)ns1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol?
The InChIKey is UYNUZVVVRQBSHE-ZRIYNBNISA-N. The full InChI is InChI=1S/C21H16F5N5OS2/c1-12(20(32,9-31-11-27-10-28-31)16-6-5-15(22)8-17(16)23)33-19-29-18(30-34-19)13-3-2-4-14(7-13)21(24,25)26/h2-8,10-12,32H,9H2,1H3/t12-,20?/m1/s1.
What are the key properties of (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol?
(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol has a molecular weight of 513.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 67699570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).