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

C15H14ClN3S — CID 94850519

IUPAC(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESC[C@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C15H14ClN3S/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,20)/t15-/m0/s1
InChIKeyWFJCQIQJPACWHC-HNNXBMFYSA-N
MW303.82 g/mol
LogP3.41
Rot. Bonds2

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

(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 94850519) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID94850519
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESC[C@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C15H14ClN3S/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,20)/t15-/m0/s1
InChIKeyWFJCQIQJPACWHC-HNNXBMFYSA-N
XLogP3.41
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 94850519) is (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is C[C@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is WFJCQIQJPACWHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,20)/t15-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 303.82 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 94850519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).