1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

C15H17F4N3OS — CID 10594877

IUPAC1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(C)(C)SC(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H17F4N3OS/c1-13(2,3)24-15(18,19)14(23,7-22-9-20-8-21-22)11-5-4-10(16)6-12(11)17/h4-6,8-9,23H,7H2,1-3H3
InChIKeyXZFFBGHMYAIODJ-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.57
Rot. Bonds5

About 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 10594877) has the molecular formula C15H17F4N3OS and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID10594877
Molecular FormulaC15H17F4N3OS
Molecular Weight363.38 g/mol
Exact Mass363.10
IUPAC Name1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(C)(C)SC(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C15H17F4N3OS/c1-13(2,3)24-15(18,19)14(23,7-22-9-20-8-21-22)11-5-4-10(16)6-12(11)17/h4-6,8-9,23H,7H2,1-3H3
InChIKeyXZFFBGHMYAIODJ-UHFFFAOYSA-N
XLogP3.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
CID 10549678
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione
CID 10835983

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 10594877) is 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is CC(C)(C)SC(F)(F)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is XZFFBGHMYAIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3OS/c1-13(2,3)24-15(18,19)14(23,7-22-9-20-8-21-22)11-5-4-10(16)6-12(11)17/h4-6,8-9,23H,7H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 363.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 10594877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).