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

C21H21ClFN3OS — CID 87319357

IUPAC5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCCCCSc1ncnn1C[C@@]1(c2ccc(F)cc2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-2-3-12-28-20-24-14-25-26(20)13-21(15-8-10-16(23)11-9-15)19(27-21)17-6-4-5-7-18(17)22/h4-11,14,19H,2-3,12-13H2,1H3/t19-,21+/m1/s1
InChIKeyRKLXCHGRRBLQMO-CTNGQTDRSA-N
MW417.94 g/mol
LogP5.63
Rot. Bonds8

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

5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 87319357) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID87319357
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCCCCSc1ncnn1C[C@@]1(c2ccc(F)cc2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-2-3-12-28-20-24-14-25-26(20)13-21(15-8-10-16(23)11-9-15)19(27-21)17-6-4-5-7-18(17)22/h4-11,14,19H,2-3,12-13H2,1H3/t19-,21+/m1/s1
InChIKeyRKLXCHGRRBLQMO-CTNGQTDRSA-N
XLogP5.63
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 87319357) is 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is CCCCSc1ncnn1C[C@@]1(c2ccc(F)cc2)O[C@@H]1c1ccccc1Cl.
What is the InChIKey of 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is RKLXCHGRRBLQMO-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-2-3-12-28-20-24-14-25-26(20)13-21(15-8-10-16(23)11-9-15)19(27-21)17-6-4-5-7-18(17)22/h4-11,14,19H,2-3,12-13H2,1H3/t19-,21+/m1/s1.
What are the key properties of 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
5-butylsulfanyl-1-[[(2R,3R)-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, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 87319357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).