4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one

C12H9N3OS — CID 25196382

IUPAC4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C12H9N3OS/c16-11-13-14-12(17)15(11)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,16)(H,14,17)
InChIKeyMDCYMZHVBVRNQI-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.38
Rot. Bonds1

About 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one

4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 25196382) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID25196382
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C12H9N3OS/c16-11-13-14-12(17)15(11)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,16)(H,14,17)
InChIKeyMDCYMZHVBVRNQI-UHFFFAOYSA-N
XLogP2.38
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.38
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-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 25196382) is 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is MDCYMZHVBVRNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c16-11-13-14-12(17)15(11)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,16)(H,14,17).
What are the key properties of 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 243.29 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 25196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).