4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C12H15N3OS — CID 62897282

IUPAC4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C)c1ccc(Cn2c(=O)[nH][nH]c2=S)cc1
InChIInChI=1S/C12H15N3OS/c1-8(2)10-5-3-9(4-6-10)7-15-11(16)13-14-12(15)17/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyVFHJVZDIVQGTGK-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.41
Rot. Bonds3

About 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62897282) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62897282
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C)c1ccc(Cn2c(=O)[nH][nH]c2=S)cc1
InChIInChI=1S/C12H15N3OS/c1-8(2)10-5-3-9(4-6-10)7-15-11(16)13-14-12(15)17/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyVFHJVZDIVQGTGK-UHFFFAOYSA-N
XLogP2.41
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.41
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 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62897282) is 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(C)c1ccc(Cn2c(=O)[nH][nH]c2=S)cc1.
What is the InChIKey of 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is VFHJVZDIVQGTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(2)10-5-3-9(4-6-10)7-15-11(16)13-14-12(15)17/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 249.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62897282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).