5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

C14H18Cl3N3OS — CID 21275569

IUPAC5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCCCC(C)C1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C14H18Cl3N3OS/c1-3-7-10(2)12-18-20(22-14(15,16)17)13(21)19(12)11-8-5-4-6-9-11/h4-6,8-10,12,18H,3,7H2,1-2H3
InChIKeyMEXFWJZCCJPJFM-UHFFFAOYSA-N
MW382.74 g/mol
LogP5.17
Rot. Bonds5

About 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (PubChem CID 21275569) has the molecular formula C14H18Cl3N3OS and a molecular weight of 382.74 g/mol. Its IUPAC name is 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
PubChem CID21275569
Molecular FormulaC14H18Cl3N3OS
Molecular Weight382.74 g/mol
Exact Mass381.02
IUPAC Name5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCCCC(C)C1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C14H18Cl3N3OS/c1-3-7-10(2)12-18-20(22-14(15,16)17)13(21)19(12)11-8-5-4-6-9-11/h4-6,8-10,12,18H,3,7H2,1-2H3
InChIKeyMEXFWJZCCJPJFM-UHFFFAOYSA-N
XLogP5.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.74
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275618
4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 88741846
5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275646
3-pentan-2-yl-1-phenylpyrrolidine-2,5-dione
CID 122494983
4-phenyl-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 19080100
3-butan-2-yl-6-ethyl-1-phenylpiperazine-2,5-dione
CID 64958754
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
CID 100998680
(3R,4R,5R)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
CID 100998681
3-pentan-2-yl-5-phenylimidazolidin-4-one
CID 83239900
2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
CID 88627399
pentan-2-ylbenzene
CID 17627

Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (CID 21275569) is 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is CCCC(C)C1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccccc1.
What is the InChIKey of 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The InChIKey is MEXFWJZCCJPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N3OS/c1-3-7-10(2)12-18-20(22-14(15,16)17)13(21)19(12)11-8-5-4-6-9-11/h4-6,8-10,12,18H,3,7H2,1-2H3.
What are the key properties of 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one has a molecular weight of 382.74 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).