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

C12H15N3OS — CID 62988581

IUPAC4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(CCn1c(=O)[nH][nH]c1=S)c1ccccc1
InChIInChI=1S/C12H15N3OS/c1-9(10-5-3-2-4-6-10)7-8-15-11(16)13-14-12(15)17/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyCEDDQWSMBCHOLV-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.43
Rot. Bonds4

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

4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62988581) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62988581
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(CCn1c(=O)[nH][nH]c1=S)c1ccccc1
InChIInChI=1S/C12H15N3OS/c1-9(10-5-3-2-4-6-10)7-8-15-11(16)13-14-12(15)17/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyCEDDQWSMBCHOLV-UHFFFAOYSA-N
XLogP2.43
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.43
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-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62988581) is 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(CCn1c(=O)[nH][nH]c1=S)c1ccccc1.
What is the InChIKey of 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is CEDDQWSMBCHOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9(10-5-3-2-4-6-10)7-8-15-11(16)13-14-12(15)17/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 249.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62988581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).