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

C18H14ClF2N3OS — CID 86648922

IUPAC1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1ncnn1C[C@]1(c2ccc(F)cc2F)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H14ClF2N3OS/c1-26-17-22-10-23-24(17)9-18(13-7-6-11(20)8-15(13)21)16(25-18)12-4-2-3-5-14(12)19/h2-8,10,16H,9H2,1H3/t16-,18-/m1/s1
InChIKeyGJMZYMJWYXRQPY-SJLPKXTDSA-N
MW393.85 g/mol
LogP4.60
Rot. Bonds5

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

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole (PubChem CID 86648922) has the molecular formula C18H14ClF2N3OS and a molecular weight of 393.85 g/mol. Its IUPAC name is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole
PubChem CID86648922
Molecular FormulaC18H14ClF2N3OS
Molecular Weight393.85 g/mol
Exact Mass393.05
IUPAC Name1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1ncnn1C[C@]1(c2ccc(F)cc2F)O[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H14ClF2N3OS/c1-26-17-22-10-23-24(17)9-18(13-7-6-11(20)8-15(13)21)16(25-18)12-4-2-3-5-14(12)19/h2-8,10,16H,9H2,1H3/t16-,18-/m1/s1
InChIKeyGJMZYMJWYXRQPY-SJLPKXTDSA-N
XLogP4.60
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.60
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-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole (CID 86648922) is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole is CSc1ncnn1C[C@]1(c2ccc(F)cc2F)O[C@@H]1c1ccccc1Cl.
What is the InChIKey of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is GJMZYMJWYXRQPY-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H14ClF2N3OS/c1-26-17-22-10-23-24(17)9-18(13-7-6-11(20)8-15(13)21)16(25-18)12-4-2-3-5-14(12)19/h2-8,10,16H,9H2,1H3/t16-,18-/m1/s1.
What are the key properties of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 393.85 g/mol, XLogP of 4.60, 5 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-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 86648922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).