(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

C18H15F2N5OS3 — CID 139722311

IUPAC(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
SMILESC[C@@H](Sc1nc(-c2cccs2)ns1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15F2N5OS3/c1-11(28-17-23-16(24-29-17)15-3-2-6-27-15)18(26,8-25-10-21-9-22-25)13-5-4-12(19)7-14(13)20/h2-7,9-11,26H,8H2,1H3/t11-,18-/m1/s1
InChIKeyKHMAEELKLVPRGN-ADLMAVQZSA-N
MW451.55 g/mol
LogP4.20
Rot. Bonds7

About (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

(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 (PubChem CID 139722311) has the molecular formula C18H15F2N5OS3 and a molecular weight of 451.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139722311
Molecular FormulaC18H15F2N5OS3
Molecular Weight451.55 g/mol
Exact Mass451.04
IUPAC Name(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
SMILESC[C@@H](Sc1nc(-c2cccs2)ns1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H15F2N5OS3/c1-11(28-17-23-16(24-29-17)15-3-2-6-27-15)18(26,8-25-10-21-9-22-25)13-5-4-12(19)7-14(13)20/h2-7,9-11,26H,8H2,1H3/t11-,18-/m1/s1
InChIKeyKHMAEELKLVPRGN-ADLMAVQZSA-N
XLogP4.20
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
(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
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
2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123698310
(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-[[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
[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-[(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](Sc1nc(-c2cccs2)ns1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is KHMAEELKLVPRGN-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H15F2N5OS3/c1-11(28-17-23-16(24-29-17)15-3-2-6-27-15)18(26,8-25-10-21-9-22-25)13-5-4-12(19)7-14(13)20/h2-7,9-11,26H,8H2,1H3/t11-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139722311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).