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

C22H22ClF2N3OS — CID 53241604

IUPAC1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
SMILESCCCCCSc1ncnn1CC1(c2ccc(F)cc2F)OC1c1ccccc1Cl
InChIInChI=1S/C22H22ClF2N3OS/c1-2-3-6-11-30-21-26-14-27-28(21)13-22(17-10-9-15(24)12-19(17)25)20(29-22)16-7-4-5-8-18(16)23/h4-5,7-10,12,14,20H,2-3,6,11,13H2,1H3
InChIKeyXUADOUBJZSDCLE-UHFFFAOYSA-N
MW449.95 g/mol
LogP6.16
Rot. Bonds9

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

1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole (PubChem CID 53241604) has the molecular formula C22H22ClF2N3OS and a molecular weight of 449.95 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
PubChem CID53241604
Molecular FormulaC22H22ClF2N3OS
Molecular Weight449.95 g/mol
Exact Mass449.11
IUPAC Name1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
SMILESCCCCCSc1ncnn1CC1(c2ccc(F)cc2F)OC1c1ccccc1Cl
InChIInChI=1S/C22H22ClF2N3OS/c1-2-3-6-11-30-21-26-14-27-28(21)13-22(17-10-9-15(24)12-19(17)25)20(29-22)16-7-4-5-8-18(16)23/h4-5,7-10,12,14,20H,2-3,6,11,13H2,1H3
InChIKeyXUADOUBJZSDCLE-UHFFFAOYSA-N
XLogP6.16
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 56.16
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-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
The IUPAC name of 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole (CID 53241604) is 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole is CCCCCSc1ncnn1CC1(c2ccc(F)cc2F)OC1c1ccccc1Cl.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
The InChIKey is XUADOUBJZSDCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3OS/c1-2-3-6-11-30-21-26-14-27-28(21)13-22(17-10-9-15(24)12-19(17)25)20(29-22)16-7-4-5-8-18(16)23/h4-5,7-10,12,14,20H,2-3,6,11,13H2,1H3.
What are the key properties of 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole?
1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole has a molecular weight of 449.95 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 53241604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).