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

C19H17ClFN3OS — CID 87222809

IUPAC1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1ncnn1C[C@]1(c2ccc(F)cc2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H17ClFN3OS/c1-2-26-18-22-12-23-24(18)11-19(13-7-9-14(21)10-8-13)17(25-19)15-5-3-4-6-16(15)20/h3-10,12,17H,2,11H2,1H3/t17-,19-/m1/s1
InChIKeyOPRSZOQJTGHESZ-IEBWSBKVSA-N
MW389.88 g/mol
LogP4.85
Rot. Bonds6

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

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole (PubChem CID 87222809) has the molecular formula C19H17ClFN3OS and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole
PubChem CID87222809
Molecular FormulaC19H17ClFN3OS
Molecular Weight389.88 g/mol
Exact Mass389.08
IUPAC Name1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1ncnn1C[C@]1(c2ccc(F)cc2)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H17ClFN3OS/c1-2-26-18-22-12-23-24(18)11-19(13-7-9-14(21)10-8-13)17(25-19)15-5-3-4-6-16(15)20/h3-10,12,17H,2,11H2,1H3/t17-,19-/m1/s1
InChIKeyOPRSZOQJTGHESZ-IEBWSBKVSA-N
XLogP4.85
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.85
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 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole (CID 87222809) is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole is CCSc1ncnn1C[C@]1(c2ccc(F)cc2)O[C@@H]1c1ccccc1Cl.
What is the InChIKey of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole?
The InChIKey is OPRSZOQJTGHESZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H17ClFN3OS/c1-2-26-18-22-12-23-24(18)11-19(13-7-9-14(21)10-8-13)17(25-19)15-5-3-4-6-16(15)20/h3-10,12,17H,2,11H2,1H3/t17-,19-/m1/s1.
What are the key properties of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole has a molecular weight of 389.88 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 87222809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).