4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one

C14H15N5O2S — CID 7196709

IUPAC4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
SMILESNn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O
InChIInChI=1S/C14H15N5O2S/c15-19-12(20)8-16-17-14(19)22-9-13(21)18-7-3-5-10-4-1-2-6-11(10)18/h1-2,4,6,8H,3,5,7,9,15H2
InChIKeyLTBJLNLMZKOMEY-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.42
Rot. Bonds3

About 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one

4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one (PubChem CID 7196709) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
PubChem CID7196709
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
SMILESNn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O
InChIInChI=1S/C14H15N5O2S/c15-19-12(20)8-16-17-14(19)22-9-13(21)18-7-3-5-10-4-1-2-6-11(10)18/h1-2,4,6,8H,3,5,7,9,15H2
InChIKeyLTBJLNLMZKOMEY-UHFFFAOYSA-N
XLogP0.42
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one (CID 7196709) is 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one is Nn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O.
What is the InChIKey of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The InChIKey is LTBJLNLMZKOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c15-19-12(20)8-16-17-14(19)22-9-13(21)18-7-3-5-10-4-1-2-6-11(10)18/h1-2,4,6,8H,3,5,7,9,15H2.
What are the key properties of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one has a molecular weight of 317.37 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7196709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).