2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one

C14H18Cl2FN3O2S — CID 21275549

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
SMILESCCOc1ccc(N2C(=O)N(SC(F)(Cl)Cl)NC2C(C)C)cc1
InChIInChI=1S/C14H18Cl2FN3O2S/c1-4-22-11-7-5-10(6-8-11)19-12(9(2)3)18-20(13(19)21)23-14(15,16)17/h5-9,12,18H,4H2,1-3H3
InChIKeyGBTZBJYWDIKKOH-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.52
Rot. Bonds6

About 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one

2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one (PubChem CID 21275549) has the molecular formula C14H18Cl2FN3O2S and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
PubChem CID21275549
Molecular FormulaC14H18Cl2FN3O2S
Molecular Weight382.29 g/mol
Exact Mass381.05
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
SMILESCCOc1ccc(N2C(=O)N(SC(F)(Cl)Cl)NC2C(C)C)cc1
InChIInChI=1S/C14H18Cl2FN3O2S/c1-4-22-11-7-5-10(6-8-11)19-12(9(2)3)18-20(13(19)21)23-14(15,16)17/h5-9,12,18H,4H2,1-3H3
InChIKeyGBTZBJYWDIKKOH-UHFFFAOYSA-N
XLogP4.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-ethoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 115946079
3-amino-1-(4-ethoxyphenyl)-4-methylazetidin-2-one
CID 112757927
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504213
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2976154
(3aR,6aR)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2231360
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 107958335
1-ethoxy-4-(2,2,2-trichloro-1,1-difluoroethoxy)benzene
CID 19865481
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
1-(4-ethoxyphenyl)-2,5-di(propan-2-yl)piperazine
CID 64952074
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750079

Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one (CID 21275549) is 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one is CCOc1ccc(N2C(=O)N(SC(F)(Cl)Cl)NC2C(C)C)cc1.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
The InChIKey is GBTZBJYWDIKKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FN3O2S/c1-4-22-11-7-5-10(6-8-11)19-12(9(2)3)18-20(13(19)21)23-14(15,16)17/h5-9,12,18H,4H2,1-3H3.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one has a molecular weight of 382.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).