ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C14H18F3N3OS — CID 142249595

IUPACethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC.CCCc1ccc(-n2c(=O)[nH][nH]c2=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3OS.C2H6/c1-2-3-7-4-5-9(8(6-7)12(13,14)15)18-10(19)16-17-11(18)20;1-2/h4-6H,2-3H2,1H3,(H,16,19)(H,17,20);1-2H3
InChIKeyADZZYPFWBXCIPP-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.22
Rot. Bonds3

About ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 142249595) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Nameethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID142249595
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Nameethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC.CCCc1ccc(-n2c(=O)[nH][nH]c2=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3OS.C2H6/c1-2-3-7-4-5-9(8(6-7)12(13,14)15)18-10(19)16-17-11(18)20;1-2/h4-6H,2-3H2,1H3,(H,16,19)(H,17,20);1-2H3
InChIKeyADZZYPFWBXCIPP-UHFFFAOYSA-N
XLogP4.22
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 142249595) is ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is CC.CCCc1ccc(-n2c(=O)[nH][nH]c2=S)c(C(F)(F)F)c1.
What is the InChIKey of ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is ADZZYPFWBXCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS.C2H6/c1-2-3-7-4-5-9(8(6-7)12(13,14)15)18-10(19)16-17-11(18)20;1-2/h4-6H,2-3H2,1H3,(H,16,19)(H,17,20);1-2H3.
What are the key properties of ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 333.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 142249595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).