4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol

C21H15N5O2S — CID 11281058

IUPAC4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1csc2ccccc12
InChIInChI=1S/C21H15N5O2S/c1-21(27,15-12-29-17-7-3-2-5-14(15)17)9-8-13-11-26-20(18(22)23-13)24-19(25-26)16-6-4-10-28-16/h2-7,10-12,27H,1H3,(H2,22,23)
InChIKeyXVKNSTAQDGYKDL-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.44
Rot. Bonds2

About 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol

4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol (PubChem CID 11281058) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol
PubChem CID11281058
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1csc2ccccc12
InChIInChI=1S/C21H15N5O2S/c1-21(27,15-12-29-17-7-3-2-5-14(15)17)9-8-13-11-26-20(18(22)23-13)24-19(25-26)16-6-4-10-28-16/h2-7,10-12,27H,1H3,(H2,22,23)
InChIKeyXVKNSTAQDGYKDL-UHFFFAOYSA-N
XLogP3.44
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol?
The IUPAC name of 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol (CID 11281058) is 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol is CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1csc2ccccc12.
What is the InChIKey of 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol?
The InChIKey is XVKNSTAQDGYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-21(27,15-12-29-17-7-3-2-5-14(15)17)9-8-13-11-26-20(18(22)23-13)24-19(25-26)16-6-4-10-28-16/h2-7,10-12,27H,1H3,(H2,22,23).
What are the key properties of 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol?
4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol has a molecular weight of 401.45 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-(1-benzothiophen-3-yl)but-3-yn-2-ol is sourced from PubChem (CID 11281058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).