3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C12H11N5OS — CID 62898059

IUPAC3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc3ncccc3c2N)n[nH]c1=O
InChIInChI=1S/C12H11N5OS/c1-17-11(18)15-16-12(17)19-9-5-4-8-7(10(9)13)3-2-6-14-8/h2-6H,13H2,1H3,(H,15,18)
InChIKeyIBHIDFSLLOOENO-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.39
Rot. Bonds2

About 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898059) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898059
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc3ncccc3c2N)n[nH]c1=O
InChIInChI=1S/C12H11N5OS/c1-17-11(18)15-16-12(17)19-9-5-4-8-7(10(9)13)3-2-6-14-8/h2-6H,13H2,1H3,(H,15,18)
InChIKeyIBHIDFSLLOOENO-UHFFFAOYSA-N
XLogP1.39
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898059) is 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ccc3ncccc3c2N)n[nH]c1=O.
What is the InChIKey of 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IBHIDFSLLOOENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-17-11(18)15-16-12(17)19-9-5-4-8-7(10(9)13)3-2-6-14-8/h2-6H,13H2,1H3,(H,15,18).
What are the key properties of 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 273.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminoquinolin-6-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).