6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one

C11H12N4OS — CID 135470833

IUPAC6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C11H12N4OS/c1-2-17-11-13-10(16)9(14-15-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16)
InChIKeyOCIYLWBDDSEMNP-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.53
Rot. Bonds3

About 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one

6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135470833) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135470833
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C11H12N4OS/c1-2-17-11-13-10(16)9(14-15-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16)
InChIKeyOCIYLWBDDSEMNP-UHFFFAOYSA-N
XLogP1.53
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (CID 135470833) is 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is CCSc1nnc(-c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is OCIYLWBDDSEMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-2-17-11-13-10(16)9(14-15-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16).
What are the key properties of 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 248.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135470833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).