methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate

C12H12FN3O2S — CID 129471536

IUPACmethyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)Sc1ncn[nH]1
InChIInChI=1S/C12H12FN3O2S/c1-18-11(17)10(19-12-14-7-15-16-12)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyIZNIJTSPPFATDP-JTQLQIEISA-N
MW281.31 g/mol
LogP1.82
Rot. Bonds5

About methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate

methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (PubChem CID 129471536) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
PubChem CID129471536
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Namemethyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)Sc1ncn[nH]1
InChIInChI=1S/C12H12FN3O2S/c1-18-11(17)10(19-12-14-7-15-16-12)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyIZNIJTSPPFATDP-JTQLQIEISA-N
XLogP1.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The IUPAC name of methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (CID 129471536) is methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The canonical SMILES for methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)Sc1ncn[nH]1.
What is the InChIKey of methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The InChIKey is IZNIJTSPPFATDP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-18-11(17)10(19-12-14-7-15-16-12)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate has a molecular weight of 281.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is sourced from PubChem (CID 129471536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).