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

C11H13N3O2S — CID 62898037

IUPAC4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C)Oc1ccc(-n2c(=O)[nH][nH]c2=S)cc1
InChIInChI=1S/C11H13N3O2S/c1-7(2)16-9-5-3-8(4-6-9)14-10(15)12-13-11(14)17/h3-7H,1-2H3,(H,12,15)(H,13,17)
InChIKeyLJHCMOIOSHXIRM-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.01
Rot. Bonds3

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

4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898037) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898037
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C)Oc1ccc(-n2c(=O)[nH][nH]c2=S)cc1
InChIInChI=1S/C11H13N3O2S/c1-7(2)16-9-5-3-8(4-6-9)14-10(15)12-13-11(14)17/h3-7H,1-2H3,(H,12,15)(H,13,17)
InChIKeyLJHCMOIOSHXIRM-UHFFFAOYSA-N
XLogP2.01
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898037) is 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(C)Oc1ccc(-n2c(=O)[nH][nH]c2=S)cc1.
What is the InChIKey of 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is LJHCMOIOSHXIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7(2)16-9-5-3-8(4-6-9)14-10(15)12-13-11(14)17/h3-7H,1-2H3,(H,12,15)(H,13,17).
What are the key properties of 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 251.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).