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

C23H15Cl2F2N3OS — CID 87323955

IUPAC5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESFc1ccc([C@@]2(Cn3[nH]c(-c4ccccc4Cl)nc3=S)O[C@@H]2c2ccccc2Cl)c(F)c1
InChIInChI=1S/C23H15Cl2F2N3OS/c24-17-7-3-1-5-14(17)20-23(31-20,16-10-9-13(26)11-19(16)27)12-30-22(32)28-21(29-30)15-6-2-4-8-18(15)25/h1-11,20H,12H2,(H,28,29,32)/t20-,23-/m1/s1
InChIKeyKNMAXVSEDDQWSR-NFBKMPQASA-N
MW490.36 g/mol
LogP6.86
Rot. Bonds5

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

5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 87323955) has the molecular formula C23H15Cl2F2N3OS and a molecular weight of 490.36 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID87323955
Molecular FormulaC23H15Cl2F2N3OS
Molecular Weight490.36 g/mol
Exact Mass489.03
IUPAC Name5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESFc1ccc([C@@]2(Cn3[nH]c(-c4ccccc4Cl)nc3=S)O[C@@H]2c2ccccc2Cl)c(F)c1
InChIInChI=1S/C23H15Cl2F2N3OS/c24-17-7-3-1-5-14(17)20-23(31-20,16-10-9-13(26)11-19(16)27)12-30-22(32)28-21(29-30)15-6-2-4-8-18(15)25/h1-11,20H,12H2,(H,28,29,32)/t20-,23-/m1/s1
InChIKeyKNMAXVSEDDQWSR-NFBKMPQASA-N
XLogP6.86
TPSA46.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 87323955) is 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione is Fc1ccc([C@@]2(Cn3[nH]c(-c4ccccc4Cl)nc3=S)O[C@@H]2c2ccccc2Cl)c(F)c1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is KNMAXVSEDDQWSR-NFBKMPQASA-N. The full InChI is InChI=1S/C23H15Cl2F2N3OS/c24-17-7-3-1-5-14(17)20-23(31-20,16-10-9-13(26)11-19(16)27)12-30-22(32)28-21(29-30)15-6-2-4-8-18(15)25/h1-11,20H,12H2,(H,28,29,32)/t20-,23-/m1/s1.
What are the key properties of 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione?
5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 490.36 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 87323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).