4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

C15H17N5O2S — CID 2049749

IUPAC4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)N2CCCc3ccccc32)n(N)c1=O
InChIInChI=1S/C15H17N5O2S/c1-10-14(22)20(16)15(18-17-10)23-9-13(21)19-8-4-6-11-5-2-3-7-12(11)19/h2-3,5,7H,4,6,8-9,16H2,1H3
InChIKeyLIYNIXGEAWLGJF-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.73
Rot. Bonds3

About 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (PubChem CID 2049749) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
PubChem CID2049749
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)N2CCCc3ccccc32)n(N)c1=O
InChIInChI=1S/C15H17N5O2S/c1-10-14(22)20(16)15(18-17-10)23-9-13(21)19-8-4-6-11-5-2-3-7-12(11)19/h2-3,5,7H,4,6,8-9,16H2,1H3
InChIKeyLIYNIXGEAWLGJF-UHFFFAOYSA-N
XLogP0.73
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.73
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-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (CID 2049749) is 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-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-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)N2CCCc3ccccc32)n(N)c1=O.
What is the InChIKey of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The InChIKey is LIYNIXGEAWLGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-10-14(22)20(16)15(18-17-10)23-9-13(21)19-8-4-6-11-5-2-3-7-12(11)19/h2-3,5,7H,4,6,8-9,16H2,1H3.
What are the key properties of 4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one has a molecular weight of 331.40 g/mol, XLogP of 0.73, 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-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 2049749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).