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

C19H19F2N7OS2 — CID 67699699

IUPAC2-(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
SMILESCc1cc(C)n(-c2nsc(SC(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)n1
InChIInChI=1S/C19H19F2N7OS2/c1-11-6-12(2)28(25-11)17-24-18(31-26-17)30-13(3)19(29,8-27-10-22-9-23-27)15-5-4-14(20)7-16(15)21/h4-7,9-10,13,29H,8H2,1-3H3
InChIKeyOFWSOWHPYUSIFQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.28
Rot. Bonds7

About 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

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 (PubChem CID 67699699) has the molecular formula C19H19F2N7OS2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID67699699
Molecular FormulaC19H19F2N7OS2
Molecular Weight463.54 g/mol
Exact Mass463.11
IUPAC Name2-(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
SMILESCc1cc(C)n(-c2nsc(SC(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)n1
InChIInChI=1S/C19H19F2N7OS2/c1-11-6-12(2)28(25-11)17-24-18(31-26-17)30-13(3)19(29,8-27-10-22-9-23-27)15-5-4-14(20)7-16(15)21/h4-7,9-10,13,29H,8H2,1-3H3
InChIKeyOFWSOWHPYUSIFQ-UHFFFAOYSA-N
XLogP3.28
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
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
(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
(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-[(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)-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
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(-c2nsc(SC(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)n1.
What is the InChIKey of 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?
The InChIKey is OFWSOWHPYUSIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7OS2/c1-11-6-12(2)28(25-11)17-24-18(31-26-17)30-13(3)19(29,8-27-10-22-9-23-27)15-5-4-14(20)7-16(15)21/h4-7,9-10,13,29H,8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 463.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67699699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).