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

C21H19F2N5O3S3 — CID 67700326

IUPAC(3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nc(-c2ccc(S(C)(=O)=O)cc2)ns1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F2N5O3S3/c1-13(21(29,10-28-12-24-11-25-28)17-8-5-15(22)9-18(17)23)32-20-26-19(27-33-20)14-3-6-16(7-4-14)34(2,30)31/h3-9,11-13,29H,10H2,1-2H3/t13-,21?/m1/s1
InChIKeyBGOIHMFXUIZHFQ-ILRUXTBWSA-N
MW523.61 g/mol
LogP3.55
Rot. Bonds8

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

(3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67700326) has the molecular formula C21H19F2N5O3S3 and a molecular weight of 523.61 g/mol. Its IUPAC name is (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67700326
Molecular FormulaC21H19F2N5O3S3
Molecular Weight523.61 g/mol
Exact Mass523.06
IUPAC Name(3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](Sc1nc(-c2ccc(S(C)(=O)=O)cc2)ns1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F2N5O3S3/c1-13(21(29,10-28-12-24-11-25-28)17-8-5-15(22)9-18(17)23)32-20-26-19(27-33-20)14-3-6-16(7-4-14)34(2,30)31/h3-9,11-13,29H,10H2,1-2H3/t13-,21?/m1/s1
InChIKeyBGOIHMFXUIZHFQ-ILRUXTBWSA-N
XLogP3.55
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67700326) is (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](Sc1nc(-c2ccc(S(C)(=O)=O)cc2)ns1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BGOIHMFXUIZHFQ-ILRUXTBWSA-N. The full InChI is InChI=1S/C21H19F2N5O3S3/c1-13(21(29,10-28-12-24-11-25-28)17-8-5-15(22)9-18(17)23)32-20-26-19(27-33-20)14-3-6-16(7-4-14)34(2,30)31/h3-9,11-13,29H,10H2,1-2H3/t13-,21?/m1/s1.
What are the key properties of (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 523.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,4-difluorophenyl)-3-[[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67700326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).