(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione

C18H19Cl2N3S — CID 1045633

IUPAC(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCC[C@@]1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H19Cl2N3S/c1-4-18(15-8-6-13(19)10-16(15)20)21-17(24)23(22-18)14-7-5-11(2)12(3)9-14/h5-10,22H,4H2,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyGVOXCGZITMTFMN-GOSISDBHSA-N
MW380.34 g/mol
LogP5.07
Rot. Bonds3

About (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione

(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (PubChem CID 1045633) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
PubChem CID1045633
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC Name(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCC[C@@]1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H19Cl2N3S/c1-4-18(15-8-6-13(19)10-16(15)20)21-17(24)23(22-18)14-7-5-11(2)12(3)9-14/h5-10,22H,4H2,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyGVOXCGZITMTFMN-GOSISDBHSA-N
XLogP5.07
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione with MolForge

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Related Compounds

2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
2-(3,4-Dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione
CID 706657
2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 2921541
5-(4-Chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 3779856
1-(3-Chloro-4-methyl-anilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006081
2-(3,4-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 2936390
5-(4-Chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3291305
5-(4-Chloro-phenyl)-5-ethyl-2-p-tolyl-[1,2,4]triazolidine-3-thione
CID 3820030
5-(2,4-Dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 5029504
5-Butyl-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 3782623
2-(3,4-Dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3917015
2-(4-Chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704455

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (CID 1045633) is (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is CC[C@@]1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The InChIKey is GVOXCGZITMTFMN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19Cl2N3S/c1-4-18(15-8-6-13(19)10-16(15)20)21-17(24)23(22-18)14-7-5-11(2)12(3)9-14/h5-10,22H,4H2,1-3H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione has a molecular weight of 380.34 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 1045633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).