[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

C19H22N6O2S — CID 164688192

IUPAC[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccsc3)n[nH]2)Cc2nnc(C3CCOCC3)n21
InChIInChI=1S/C19H22N6O2S/c1-12-9-24(19(26)16-8-15(20-21-16)14-4-7-28-11-14)10-17-22-23-18(25(12)17)13-2-5-27-6-3-13/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyOGVYCPKGANAYQK-LBPRGKRZSA-N
MW398.49 g/mol
LogP2.84
Rot. Bonds3

About [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (PubChem CID 164688192) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
PubChem CID164688192
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccsc3)n[nH]2)Cc2nnc(C3CCOCC3)n21
InChIInChI=1S/C19H22N6O2S/c1-12-9-24(19(26)16-8-15(20-21-16)14-4-7-28-11-14)10-17-22-23-18(25(12)17)13-2-5-27-6-3-13/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyOGVYCPKGANAYQK-LBPRGKRZSA-N
XLogP2.84
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (CID 164688192) is [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is C[C@H]1CN(C(=O)c2cc(-c3ccsc3)n[nH]2)Cc2nnc(C3CCOCC3)n21.
What is the InChIKey of [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is OGVYCPKGANAYQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-12-9-24(19(26)16-8-15(20-21-16)14-4-7-28-11-14)10-17-22-23-18(25(12)17)13-2-5-27-6-3-13/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 398.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 164688192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).