4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one

C9H9N5OS — CID 7161976

IUPAC4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESNn1c(SCc2cccnc2)nncc1=O
InChIInChI=1S/C9H9N5OS/c10-14-8(15)5-12-13-9(14)16-6-7-2-1-3-11-4-7/h1-5H,6,10H2
InChIKeyLQKHKLQJECBDAJ-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.04
Rot. Bonds3

About 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one

4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one (PubChem CID 7161976) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one
PubChem CID7161976
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one
SMILESNn1c(SCc2cccnc2)nncc1=O
InChIInChI=1S/C9H9N5OS/c10-14-8(15)5-12-13-9(14)16-6-7-2-1-3-11-4-7/h1-5H,6,10H2
InChIKeyLQKHKLQJECBDAJ-UHFFFAOYSA-N
XLogP0.04
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one (CID 7161976) is 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one is Nn1c(SCc2cccnc2)nncc1=O.
What is the InChIKey of 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one?
The InChIKey is LQKHKLQJECBDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c10-14-8(15)5-12-13-9(14)16-6-7-2-1-3-11-4-7/h1-5H,6,10H2.
What are the key properties of 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one?
4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one has a molecular weight of 235.27 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 7161976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).