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

C15H14ClN3S — CID 101014485

IUPAC4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCN1NC(c2ccccc2)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C15H14ClN3S/c1-18-15(20)19(13-9-7-12(16)8-10-13)14(17-18)11-5-3-2-4-6-11/h2-10,14,17H,1H3
InChIKeyPDJYUGFOTSJTIJ-UHFFFAOYSA-N
MW303.82 g/mol
LogP3.58
Rot. Bonds2

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

4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 101014485) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione
PubChem CID101014485
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCN1NC(c2ccccc2)N(c2ccc(Cl)cc2)C1=S
InChIInChI=1S/C15H14ClN3S/c1-18-15(20)19(13-9-7-12(16)8-10-13)14(17-18)11-5-3-2-4-6-11/h2-10,14,17H,1H3
InChIKeyPDJYUGFOTSJTIJ-UHFFFAOYSA-N
XLogP3.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
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)-5-methyl-2-phenylpiperazine
CID 64937509
1-(4-chlorophenyl)-6-methyl-2-phenyl-2,3-dihydroimidazo[1,2-b]pyrazole
CID 10870596
(5S)-1-[4-(4-chlorophenoxy)phenyl]-3-methyl-5-phenylimidazolidine-2,4-dione
CID 59485595
4,6,7-tris(4-chlorophenyl)-2-sulfanylidene-3,4,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-5-one
CID 5005059
(3aR,6aR)-3-(4-chlorophenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 8014573
1-(4-chlorophenyl)-2-phenylpiperazine
CID 64939172
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
CID 59923861
CID 59923861
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-phenylazetidin-2-imine
CID 126702634
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
5-(4-chlorophenyl)-2-methylpyrazolidin-3-one
CID 59098195

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione (CID 101014485) is 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione is CN1NC(c2ccccc2)N(c2ccc(Cl)cc2)C1=S.
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is PDJYUGFOTSJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-18-15(20)19(13-9-7-12(16)8-10-13)14(17-18)11-5-3-2-4-6-11/h2-10,14,17H,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione?
4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 303.82 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 101014485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).