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

C11H11N3OS — CID 62898212

IUPAC4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1C1CC1c1ccccc1
InChIInChI=1S/C11H11N3OS/c15-10-12-13-11(16)14(10)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,15)(H,13,16)
InChIKeyOJICTCUUBQSQPK-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.96
Rot. Bonds2

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

4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898212) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898212
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1C1CC1c1ccccc1
InChIInChI=1S/C11H11N3OS/c15-10-12-13-11(16)14(10)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,15)(H,13,16)
InChIKeyOJICTCUUBQSQPK-UHFFFAOYSA-N
XLogP1.96
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.96
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-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898212) is 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1C1CC1c1ccccc1.
What is the InChIKey of 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is OJICTCUUBQSQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c15-10-12-13-11(16)14(10)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,15)(H,13,16).
What are the key properties of 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 233.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).