3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one

C8H12N4OS — CID 62093617

IUPAC3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
SMILESCc1n[nH]c(=S)n1C1CCCNC1=O
InChIInChI=1S/C8H12N4OS/c1-5-10-11-8(14)12(5)6-3-2-4-9-7(6)13/h6H,2-4H2,1H3,(H,9,13)(H,11,14)
InChIKeyWGPBRHQKVADJHQ-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.70
Rot. Bonds1

About 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one

3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one (PubChem CID 62093617) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
PubChem CID62093617
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
SMILESCc1n[nH]c(=S)n1C1CCCNC1=O
InChIInChI=1S/C8H12N4OS/c1-5-10-11-8(14)12(5)6-3-2-4-9-7(6)13/h6H,2-4H2,1H3,(H,9,13)(H,11,14)
InChIKeyWGPBRHQKVADJHQ-UHFFFAOYSA-N
XLogP0.70
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.70
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 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one?
The IUPAC name of 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one (CID 62093617) is 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one is Cc1n[nH]c(=S)n1C1CCCNC1=O.
What is the InChIKey of 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one?
The InChIKey is WGPBRHQKVADJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-5-10-11-8(14)12(5)6-3-2-4-9-7(6)13/h6H,2-4H2,1H3,(H,9,13)(H,11,14).
What are the key properties of 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one?
3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one has a molecular weight of 212.28 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one is sourced from PubChem (CID 62093617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).