(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C20H21FN6O2S — CID 155212006

IUPAC(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3nc(C4CCOCC4)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2S/c1-12-17-23-24-18(19-22-16(25-30-19)13-6-10-29-11-7-13)27(17)9-8-26(12)20(28)14-2-4-15(21)5-3-14/h2-5,12-13H,6-11H2,1H3/t12-/m1/s1
InChIKeyWDHZENLMTONCJZ-GFCCVEGCSA-N
MW428.49 g/mol
LogP3.05
Rot. Bonds3

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

(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 155212006) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID155212006
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1c2nnc(-c3nc(C4CCOCC4)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2S/c1-12-17-23-24-18(19-22-16(25-30-19)13-6-10-29-11-7-13)27(17)9-8-26(12)20(28)14-2-4-15(21)5-3-14/h2-5,12-13H,6-11H2,1H3/t12-/m1/s1
InChIKeyWDHZENLMTONCJZ-GFCCVEGCSA-N
XLogP3.05
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 155212006) is (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1c2nnc(-c3nc(C4CCOCC4)ns3)n2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is WDHZENLMTONCJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-12-17-23-24-18(19-22-16(25-30-19)13-6-10-29-11-7-13)27(17)9-8-26(12)20(28)14-2-4-15(21)5-3-14/h2-5,12-13H,6-11H2,1H3/t12-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 428.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 155212006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).