6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid

C19H23F2N3O4S — CID 14329870

IUPAC6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSCC1OCC(Cn2cncn2)(c2ccc(F)cc2F)O1
InChIInChI=1S/C19H23F2N3O4S/c20-14-5-6-15(16(21)8-14)19(10-24-13-22-12-23-24)11-27-18(28-19)9-29-7-3-1-2-4-17(25)26/h5-6,8,12-13,18H,1-4,7,9-11H2,(H,25,26)
InChIKeyNIGOEAYHMSDUBL-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.20
Rot. Bonds11

About 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid

6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid (PubChem CID 14329870) has the molecular formula C19H23F2N3O4S and a molecular weight of 427.47 g/mol. Its IUPAC name is 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid
PubChem CID14329870
Molecular FormulaC19H23F2N3O4S
Molecular Weight427.47 g/mol
Exact Mass427.14
IUPAC Name6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSCC1OCC(Cn2cncn2)(c2ccc(F)cc2F)O1
InChIInChI=1S/C19H23F2N3O4S/c20-14-5-6-15(16(21)8-14)19(10-24-13-22-12-23-24)11-27-18(28-19)9-29-7-3-1-2-4-17(25)26/h5-6,8,12-13,18H,1-4,7,9-11H2,(H,25,26)
InChIKeyNIGOEAYHMSDUBL-UHFFFAOYSA-N
XLogP3.20
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 11308088
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
3-[4-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-2-yl]pentan-2-ol
CID 91190733
2-(2-tert-butyl-3,3-dimethylbutyl)-4-[4-[4-[4-[[(2S)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 59910064
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidin-2-one;hydroiodide
CID 141036592
N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide
CID 91482700
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548
1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
CID 102443432
(4S)-1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
CID 165179362
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
CID 141309686
1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidine-2,4-dione;hydrate
CID 141270380

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid?
The IUPAC name of 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid (CID 14329870) is 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid is O=C(O)CCCCCSCC1OCC(Cn2cncn2)(c2ccc(F)cc2F)O1.
What is the InChIKey of 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid?
The InChIKey is NIGOEAYHMSDUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4S/c20-14-5-6-15(16(21)8-14)19(10-24-13-22-12-23-24)11-27-18(28-19)9-29-7-3-1-2-4-17(25)26/h5-6,8,12-13,18H,1-4,7,9-11H2,(H,25,26).
What are the key properties of 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid?
6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid has a molecular weight of 427.47 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]hexanoic acid is sourced from PubChem (CID 14329870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).