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

C11H13N3OS — CID 62898776

IUPAC4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCCc1ccc(-n2c(=O)[nH][nH]c2=S)cc1
InChIInChI=1S/C11H13N3OS/c1-2-3-8-4-6-9(7-5-8)14-10(15)12-13-11(14)16/h4-7H,2-3H2,1H3,(H,12,15)(H,13,16)
InChIKeyWWIYTSCLQYNOPW-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.18
Rot. Bonds3

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

4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898776) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898776
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCCc1ccc(-n2c(=O)[nH][nH]c2=S)cc1
InChIInChI=1S/C11H13N3OS/c1-2-3-8-4-6-9(7-5-8)14-10(15)12-13-11(14)16/h4-7H,2-3H2,1H3,(H,12,15)(H,13,16)
InChIKeyWWIYTSCLQYNOPW-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898020
4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898417
4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196615
5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione
CID 81334665
1-(4-propylphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295643
2-methyl-3-(4-propylphenyl)pteridin-4-one
CID 70850615
1-(4-propylphenyl)imidazolidine-2,4-dione
CID 79777361
3-(4-butylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289797
4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107579362
4-(4-propylphenyl)-1,2,4-triazole
CID 164877919
1-fluoro-4-propylbenzene
CID 2737505
2-(4-butylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
CID 13189630

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898776) is 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CCCc1ccc(-n2c(=O)[nH][nH]c2=S)cc1.
What is the InChIKey of 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is WWIYTSCLQYNOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-3-8-4-6-9(7-5-8)14-10(15)12-13-11(14)16/h4-7H,2-3H2,1H3,(H,12,15)(H,13,16).
What are the key properties of 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 235.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).