4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole

C16H17N5OS — CID 71932674

IUPAC4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESc1csc(-c2nc(CN3CCn4c(nnc4C4CC4)C3)co2)c1
InChIInChI=1S/C16H17N5OS/c1-2-13(23-7-1)16-17-12(10-22-16)8-20-5-6-21-14(9-20)18-19-15(21)11-3-4-11/h1-2,7,10-11H,3-6,8-9H2
InChIKeyAITKKSHEDQVAQF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.89
Rot. Bonds4

About 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole

4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 71932674) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID71932674
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESc1csc(-c2nc(CN3CCn4c(nnc4C4CC4)C3)co2)c1
InChIInChI=1S/C16H17N5OS/c1-2-13(23-7-1)16-17-12(10-22-16)8-20-5-6-21-14(9-20)18-19-15(21)11-3-4-11/h1-2,7,10-11H,3-6,8-9H2
InChIKeyAITKKSHEDQVAQF-UHFFFAOYSA-N
XLogP2.89
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole (CID 71932674) is 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole is c1csc(-c2nc(CN3CCn4c(nnc4C4CC4)C3)co2)c1.
What is the InChIKey of 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is AITKKSHEDQVAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-2-13(23-7-1)16-17-12(10-22-16)8-20-5-6-21-14(9-20)18-19-15(21)11-3-4-11/h1-2,7,10-11H,3-6,8-9H2.
What are the key properties of 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole?
4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 327.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 71932674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).