1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione

C25H26ClN3O3S — CID 90233741

IUPAC1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione
SMILESCOc1cc(C2N(CCc3ccccc3)C(=S)NN2c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O3S/c1-30-21-15-18(16-22(31-2)23(21)32-3)24-28(14-13-17-7-5-4-6-8-17)25(33)27-29(24)20-11-9-19(26)10-12-20/h4-12,15-16,24H,13-14H2,1-3H3,(H,27,33)
InChIKeyYGJQFIACRXAQLP-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.22
Rot. Bonds8

About 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione

1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione (PubChem CID 90233741) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione
PubChem CID90233741
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione
SMILESCOc1cc(C2N(CCc3ccccc3)C(=S)NN2c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O3S/c1-30-21-15-18(16-22(31-2)23(21)32-3)24-28(14-13-17-7-5-4-6-8-17)25(33)27-29(24)20-11-9-19(26)10-12-20/h4-12,15-16,24H,13-14H2,1-3H3,(H,27,33)
InChIKeyYGJQFIACRXAQLP-UHFFFAOYSA-N
XLogP5.22
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione (CID 90233741) is 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione is COc1cc(C2N(CCc3ccccc3)C(=S)NN2c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is YGJQFIACRXAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-30-21-15-18(16-22(31-2)23(21)32-3)24-28(14-13-17-7-5-4-6-8-17)25(33)27-29(24)20-11-9-19(26)10-12-20/h4-12,15-16,24H,13-14H2,1-3H3,(H,27,33).
What are the key properties of 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione?
1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 484.02 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 90233741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).