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

C12H14N4OS — CID 135834001

IUPAC6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCC(C)Sc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C12H14N4OS/c1-7(2)18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-7H,13H2,1-2H3,(H,14,16,17)
InChIKeyQUKBTDMZCJEEGQ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.91
Rot. Bonds3

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

6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135834001) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135834001
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCC(C)Sc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C12H14N4OS/c1-7(2)18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-7H,13H2,1-2H3,(H,14,16,17)
InChIKeyQUKBTDMZCJEEGQ-UHFFFAOYSA-N
XLogP1.91
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.91
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-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one (CID 135834001) is 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one is CC(C)Sc1nnc(-c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is QUKBTDMZCJEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7(2)18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-7H,13H2,1-2H3,(H,14,16,17).
What are the key properties of 6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.91, 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-propan-2-ylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135834001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).