(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H22FN3O3S — CID 18288772

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)(C)C(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)18(27)13-29-19(28)14-30-21-25-24-20(15-9-11-16(23)12-10-15)26(21)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyGIOKGMWNQNDGJQ-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.32
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 18288772) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID18288772
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)(C)C(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)18(27)13-29-19(28)14-30-21-25-24-20(15-9-11-16(23)12-10-15)26(21)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyGIOKGMWNQNDGJQ-UHFFFAOYSA-N
XLogP4.32
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520397
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 55448574
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42976175
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
tert-butyl 4-[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 34019116
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55675292

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 18288772) is (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)(C)C(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GIOKGMWNQNDGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-22(2,3)18(27)13-29-19(28)14-30-21-25-24-20(15-9-11-16(23)12-10-15)26(21)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 427.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 18288772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).