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

C9H9N3OS — CID 2823927

IUPAC4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cccc(-n2c(=O)[nH][nH]c2=S)c1
InChIInChI=1S/C9H9N3OS/c1-6-3-2-4-7(5-6)12-8(13)10-11-9(12)14/h2-5H,1H3,(H,10,13)(H,11,14)
InChIKeyZTOUXDVMZRIDDO-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.53
Rot. Bonds1

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

4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 2823927) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID2823927
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cccc(-n2c(=O)[nH][nH]c2=S)c1
InChIInChI=1S/C9H9N3OS/c1-6-3-2-4-7(5-6)12-8(13)10-11-9(12)14/h2-5H,1H3,(H,10,13)(H,11,14)
InChIKeyZTOUXDVMZRIDDO-UHFFFAOYSA-N
XLogP1.53
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.53
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-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 2823927) is 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1cccc(-n2c(=O)[nH][nH]c2=S)c1.
What is the InChIKey of 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is ZTOUXDVMZRIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6-3-2-4-7(5-6)12-8(13)10-11-9(12)14/h2-5H,1H3,(H,10,13)(H,11,14).
What are the key properties of 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 207.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2823927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).