5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C21H20ClF2N3OS — CID 88538779

IUPAC5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)(C)Sc1ncnn1C[C@@]1(c2ccc(F)cc2F)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H20ClF2N3OS/c1-20(2,3)29-19-25-12-26-27(19)11-21(15-9-8-13(23)10-17(15)24)18(28-21)14-6-4-5-7-16(14)22/h4-10,12,18H,11H2,1-3H3/t18-,21-/m0/s1
InChIKeyXBTZGXGRBRBPTA-RXVVDRJESA-N
MW435.93 g/mol
LogP5.77
Rot. Bonds5

About 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 88538779) has the molecular formula C21H20ClF2N3OS and a molecular weight of 435.93 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID88538779
Molecular FormulaC21H20ClF2N3OS
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCC(C)(C)Sc1ncnn1C[C@@]1(c2ccc(F)cc2F)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H20ClF2N3OS/c1-20(2,3)29-19-25-12-26-27(19)11-21(15-9-8-13(23)10-17(15)24)18(28-21)14-6-4-5-7-16(14)22/h4-10,12,18H,11H2,1-3H3/t18-,21-/m0/s1
InChIKeyXBTZGXGRBRBPTA-RXVVDRJESA-N
XLogP5.77
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.77
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-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 88538779) is 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is CC(C)(C)Sc1ncnn1C[C@@]1(c2ccc(F)cc2F)O[C@H]1c1ccccc1Cl.
What is the InChIKey of 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XBTZGXGRBRBPTA-RXVVDRJESA-N. The full InChI is InChI=1S/C21H20ClF2N3OS/c1-20(2,3)29-19-25-12-26-27(19)11-21(15-9-8-13(23)10-17(15)24)18(28-21)14-6-4-5-7-16(14)22/h4-10,12,18H,11H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 435.93 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 88538779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).