[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone

C13H20N4O2S — CID 131694460

IUPAC[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone
SMILESCOCc1nnc2n1CCN(C(=O)C1CCCS1)C2C
InChIInChI=1S/C13H20N4O2S/c1-9-12-15-14-11(8-19-2)17(12)6-5-16(9)13(18)10-4-3-7-20-10/h9-10H,3-8H2,1-2H3
InChIKeyZJBFQWUXLRKSNR-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.22
Rot. Bonds3

About [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone

[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone (PubChem CID 131694460) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone
PubChem CID131694460
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone
SMILESCOCc1nnc2n1CCN(C(=O)C1CCCS1)C2C
InChIInChI=1S/C13H20N4O2S/c1-9-12-15-14-11(8-19-2)17(12)6-5-16(9)13(18)10-4-3-7-20-10/h9-10H,3-8H2,1-2H3
InChIKeyZJBFQWUXLRKSNR-UHFFFAOYSA-N
XLogP1.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone?
The IUPAC name of [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone (CID 131694460) is [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone?
The canonical SMILES for [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone is COCc1nnc2n1CCN(C(=O)C1CCCS1)C2C.
What is the InChIKey of [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone?
The InChIKey is ZJBFQWUXLRKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-9-12-15-14-11(8-19-2)17(12)6-5-16(9)13(18)10-4-3-7-20-10/h9-10H,3-8H2,1-2H3.
What are the key properties of [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone?
[3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone has a molecular weight of 296.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 131694460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).