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

C22H23ClFN3OS — CID 87318985

IUPAC1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
SMILESCCCCCSc1ncnn1C[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H23ClFN3OS/c1-2-3-6-13-29-21-25-15-26-27(21)14-22(16-9-11-17(24)12-10-16)20(28-22)18-7-4-5-8-19(18)23/h4-5,7-12,15,20H,2-3,6,13-14H2,1H3/t20-,22-/m0/s1
InChIKeyNDLFUCQFWMCMEW-UNMCSNQZSA-N
MW431.96 g/mol
LogP6.02
Rot. Bonds9

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

1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole (PubChem CID 87318985) has the molecular formula C22H23ClFN3OS and a molecular weight of 431.96 g/mol. Its IUPAC name is 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
PubChem CID87318985
Molecular FormulaC22H23ClFN3OS
Molecular Weight431.96 g/mol
Exact Mass431.12
IUPAC Name1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
SMILESCCCCCSc1ncnn1C[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H23ClFN3OS/c1-2-3-6-13-29-21-25-15-26-27(21)14-22(16-9-11-17(24)12-10-16)20(28-22)18-7-4-5-8-19(18)23/h4-5,7-12,15,20H,2-3,6,13-14H2,1H3/t20-,22-/m0/s1
InChIKeyNDLFUCQFWMCMEW-UNMCSNQZSA-N
XLogP6.02
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 56.02
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 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole (CID 87318985) is 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole is CCCCCSc1ncnn1C[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl.
What is the InChIKey of 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
The InChIKey is NDLFUCQFWMCMEW-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H23ClFN3OS/c1-2-3-6-13-29-21-25-15-26-27(21)14-22(16-9-11-17(24)12-10-16)20(28-22)18-7-4-5-8-19(18)23/h4-5,7-12,15,20H,2-3,6,13-14H2,1H3/t20-,22-/m0/s1.
What are the key properties of 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole has a molecular weight of 431.96 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 87318985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).