7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol

C20H29F2N3O2S — CID 10549678

IUPAC7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
SMILESCC(C)(SCCCCCCCO)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H29F2N3O2S/c1-19(2,28-11-7-5-3-4-6-10-26)20(27,13-25-15-23-14-24-25)17-9-8-16(21)12-18(17)22/h8-9,12,14-15,26-27H,3-7,10-11,13H2,1-2H3
InChIKeyMSQFKQBVVGAOSD-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.90
Rot. Bonds12

About 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol

7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol (PubChem CID 10549678) has the molecular formula C20H29F2N3O2S and a molecular weight of 413.53 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol.

Molecular Properties

Compound Name7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
PubChem CID10549678
Molecular FormulaC20H29F2N3O2S
Molecular Weight413.53 g/mol
Exact Mass413.19
IUPAC Name7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
SMILESCC(C)(SCCCCCCCO)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H29F2N3O2S/c1-19(2,28-11-7-5-3-4-6-10-26)20(27,13-25-15-23-14-24-25)17-9-8-16(21)12-18(17)22/h8-9,12,14-15,26-27H,3-7,10-11,13H2,1-2H3
InChIKeyMSQFKQBVVGAOSD-UHFFFAOYSA-N
XLogP3.90
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
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)-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)-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
(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-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-2-ethyl-3-hydroxy-2-phenyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816852
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol?
The IUPAC name of 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol (CID 10549678) is 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol.
What is the SMILES notation for 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol?
The canonical SMILES for 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol is CC(C)(SCCCCCCCO)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol?
The InChIKey is MSQFKQBVVGAOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O2S/c1-19(2,28-11-7-5-3-4-6-10-26)20(27,13-25-15-23-14-24-25)17-9-8-16(21)12-18(17)22/h8-9,12,14-15,26-27H,3-7,10-11,13H2,1-2H3.
What are the key properties of 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol?
7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol has a molecular weight of 413.53 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol is sourced from PubChem (CID 10549678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).