5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C21H21ClFN3OS — CID 87319492

IUPAC5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCCC(C)Sc1ncnn1C[C@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-3-14(2)28-20-24-13-25-26(20)12-21(15-8-10-16(23)11-9-15)19(27-21)17-6-4-5-7-18(17)22/h4-11,13-14,19H,3,12H2,1-2H3/t14?,19-,21+/m0/s1
InChIKeyNJLLBZCHTBLBCQ-BVLLHJTKSA-N
MW417.94 g/mol
LogP5.63
Rot. Bonds7

About 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 87319492) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID87319492
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCCC(C)Sc1ncnn1C[C@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-3-14(2)28-20-24-13-25-26(20)12-21(15-8-10-16(23)11-9-15)19(27-21)17-6-4-5-7-18(17)22/h4-11,13-14,19H,3,12H2,1-2H3/t14?,19-,21+/m0/s1
InChIKeyNJLLBZCHTBLBCQ-BVLLHJTKSA-N
XLogP5.63
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 87319492) is 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is CCC(C)Sc1ncnn1C[C@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl.
What is the InChIKey of 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is NJLLBZCHTBLBCQ-BVLLHJTKSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-3-14(2)28-20-24-13-25-26(20)12-21(15-8-10-16(23)11-9-15)19(27-21)17-6-4-5-7-18(17)22/h4-11,13-14,19H,3,12H2,1-2H3/t14?,19-,21+/m0/s1.
What are the key properties of 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 417.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 87319492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).