4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C11H13N3OS — CID 62898403

IUPAC4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCC(c1ccccc1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-2-9(8-6-4-3-5-7-8)14-10(15)12-13-11(14)16/h3-7,9H,2H2,1H3,(H,12,15)(H,13,16)
InChIKeyYOXQMUUZPOIOTH-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.23
Rot. Bonds3

About 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898403) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898403
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCC(c1ccccc1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-2-9(8-6-4-3-5-7-8)14-10(15)12-13-11(14)16/h3-7,9H,2H2,1H3,(H,12,15)(H,13,16)
InChIKeyYOXQMUUZPOIOTH-UHFFFAOYSA-N
XLogP2.23
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62988581
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280296
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
6-(1-phenylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 10868590
1-[(1R)-1-phenylpropyl]piperazine;dihydrochloride
CID 171295514
1-[(1R)-1-phenylpropyl]azepane
CID 97315480
3-phenyl-5-(1-phenylpropyl)-1,3,5-oxadiazinan-4-one
CID 57028493
2-butyl-4-hydroxy-6-oxo-1-(1-phenylpropyl)pyrimidine-5-carboxylic acid
CID 137197869
6-chloro-3-ethyl-5-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 88817038
4-(2-amino-2-phenylethyl)-1,2,4-triazolidine-3,5-dione
CID 107410015
2-methyl-1-[(1S)-1-phenylpropyl]pyrrole
CID 175326097

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898403) is 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CCC(c1ccccc1)n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is YOXQMUUZPOIOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-9(8-6-4-3-5-7-8)14-10(15)12-13-11(14)16/h3-7,9H,2H2,1H3,(H,12,15)(H,13,16).
What are the key properties of 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 235.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylpropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).