[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H16Cl2FN3O2S — CID 26539160

IUPAC[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)OC[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C20H16Cl2FN3O2S/c21-20(22)10-13(20)11-28-17(27)12-29-19-25-24-18(15-8-4-5-9-16(15)23)26(19)14-6-2-1-3-7-14/h1-9,13H,10-12H2/t13-/m0/s1
InChIKeyIJGOOISIHZAQAO-ZDUSSCGKSA-N
MW452.34 g/mol
LogP4.90
Rot. Bonds7

About [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 26539160) has the molecular formula C20H16Cl2FN3O2S and a molecular weight of 452.34 g/mol. Its IUPAC name is [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID26539160
Molecular FormulaC20H16Cl2FN3O2S
Molecular Weight452.34 g/mol
Exact Mass451.03
IUPAC Name[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)OC[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C20H16Cl2FN3O2S/c21-20(22)10-13(20)11-28-17(27)12-29-19-25-24-18(15-8-4-5-9-16(15)23)26(19)14-6-2-1-3-7-14/h1-9,13H,10-12H2/t13-/m0/s1
InChIKeyIJGOOISIHZAQAO-ZDUSSCGKSA-N
XLogP4.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55634506
2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30067194
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 29353631
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30116703
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42408180
N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4857753
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16565211
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
propan-2-yl 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 56551072
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55901783

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 26539160) is [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)OC[C@@H]1CC1(Cl)Cl.
What is the InChIKey of [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IJGOOISIHZAQAO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2S/c21-20(22)10-13(20)11-28-17(27)12-29-19-25-24-18(15-8-4-5-9-16(15)23)26(19)14-6-2-1-3-7-14/h1-9,13H,10-12H2/t13-/m0/s1.
What are the key properties of [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 452.34 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 26539160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).