5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione

C17H14ClF2N3OS — CID 141391513

IUPAC5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione
SMILESFc1ccc(N2C(c3ccccc3Cl)NC(=S)N2CC2CO2)c(F)c1
InChIInChI=1S/C17H14ClF2N3OS/c18-13-4-2-1-3-12(13)16-21-17(25)22(8-11-9-24-11)23(16)15-6-5-10(19)7-14(15)20/h1-7,11,16H,8-9H2,(H,21,25)
InChIKeyLCPRQZVODBSPHH-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.63
Rot. Bonds4

About 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione

5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione (PubChem CID 141391513) has the molecular formula C17H14ClF2N3OS and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione
PubChem CID141391513
Molecular FormulaC17H14ClF2N3OS
Molecular Weight381.84 g/mol
Exact Mass381.05
IUPAC Name5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione
SMILESFc1ccc(N2C(c3ccccc3Cl)NC(=S)N2CC2CO2)c(F)c1
InChIInChI=1S/C17H14ClF2N3OS/c18-13-4-2-1-3-12(13)16-21-17(25)22(8-11-9-24-11)23(16)15-6-5-10(19)7-14(15)20/h1-7,11,16H,8-9H2,(H,21,25)
InChIKeyLCPRQZVODBSPHH-UHFFFAOYSA-N
XLogP3.63
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione (CID 141391513) is 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione is Fc1ccc(N2C(c3ccccc3Cl)NC(=S)N2CC2CO2)c(F)c1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is LCPRQZVODBSPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3OS/c18-13-4-2-1-3-12(13)16-21-17(25)22(8-11-9-24-11)23(16)15-6-5-10(19)7-14(15)20/h1-7,11,16H,8-9H2,(H,21,25).
What are the key properties of 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione?
5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 381.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,4-difluorophenyl)-2-(oxiran-2-ylmethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 141391513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).