5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole

C12H13FN6S — CID 155227629

IUPAC5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole
SMILESC=C[C@H]1NCCn2c(-c3nc(C4(F)CC4)ns3)nnc21
InChIInChI=1S/C12H13FN6S/c1-2-7-8-16-17-9(19(8)6-5-14-7)10-15-11(18-20-10)12(13)3-4-12/h2,7,14H,1,3-6H2/t7-/m1/s1
InChIKeyHSPOZVKDDQYZMA-SSDOTTSWSA-N
MW292.34 g/mol
LogP1.59
Rot. Bonds3

About 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole

5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole (PubChem CID 155227629) has the molecular formula C12H13FN6S and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole
PubChem CID155227629
Molecular FormulaC12H13FN6S
Molecular Weight292.34 g/mol
Exact Mass292.09
IUPAC Name5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole
SMILESC=C[C@H]1NCCn2c(-c3nc(C4(F)CC4)ns3)nnc21
InChIInChI=1S/C12H13FN6S/c1-2-7-8-16-17-9(19(8)6-5-14-7)10-15-11(18-20-10)12(13)3-4-12/h2,7,14H,1,3-6H2/t7-/m1/s1
InChIKeyHSPOZVKDDQYZMA-SSDOTTSWSA-N
XLogP1.59
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole (CID 155227629) is 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole is C=C[C@H]1NCCn2c(-c3nc(C4(F)CC4)ns3)nnc21.
What is the InChIKey of 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole?
The InChIKey is HSPOZVKDDQYZMA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13FN6S/c1-2-7-8-16-17-9(19(8)6-5-14-7)10-15-11(18-20-10)12(13)3-4-12/h2,7,14H,1,3-6H2/t7-/m1/s1.
What are the key properties of 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole?
5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole has a molecular weight of 292.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8R)-8-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-(1-fluorocyclopropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 155227629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).