3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C11H12N4O2S — CID 114055722

IUPAC3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncccc2C(C)=O)n[nH]c1=O
InChIInChI=1S/C11H12N4O2S/c1-3-15-10(17)13-14-11(15)18-9-8(7(2)16)5-4-6-12-9/h4-6H,3H2,1-2H3,(H,13,17)
InChIKeySARRLGWJABVANA-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.34
Rot. Bonds4

About 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 114055722) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID114055722
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncccc2C(C)=O)n[nH]c1=O
InChIInChI=1S/C11H12N4O2S/c1-3-15-10(17)13-14-11(15)18-9-8(7(2)16)5-4-6-12-9/h4-6H,3H2,1-2H3,(H,13,17)
InChIKeySARRLGWJABVANA-UHFFFAOYSA-N
XLogP1.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 114055722) is 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ncccc2C(C)=O)n[nH]c1=O.
What is the InChIKey of 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is SARRLGWJABVANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-3-15-10(17)13-14-11(15)18-9-8(7(2)16)5-4-6-12-9/h4-6H,3H2,1-2H3,(H,13,17).
What are the key properties of 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 264.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114055722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).