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

C17H18ClN3S — CID 2906508

IUPAC2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
SMILESCC1(CCc2ccccc2)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C17H18ClN3S/c1-17(12-11-13-5-3-2-4-6-13)19-16(22)21(20-17)15-9-7-14(18)8-10-15/h2-10,20H,11-12H2,1H3,(H,19,22)
InChIKeySRYZLHOQNKMAKS-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.89
Rot. Bonds4

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

2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione (PubChem CID 2906508) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
PubChem CID2906508
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
SMILESCC1(CCc2ccccc2)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C17H18ClN3S/c1-17(12-11-13-5-3-2-4-6-13)19-16(22)21(20-17)15-9-7-14(18)8-10-15/h2-10,20H,11-12H2,1H3,(H,19,22)
InChIKeySRYZLHOQNKMAKS-UHFFFAOYSA-N
XLogP3.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
7-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3978781
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 2921541
5-Ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione
CID 2884412
5-(4-Chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 3779856
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
4-(4-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 2730999
8-Ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 749688
8-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione (CID 2906508) is 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione is CC1(CCc2ccccc2)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is SRYZLHOQNKMAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-17(12-11-13-5-3-2-4-6-13)19-16(22)21(20-17)15-9-7-14(18)8-10-15/h2-10,20H,11-12H2,1H3,(H,19,22).
What are the key properties of 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 331.87 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2906508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).