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

C9H15N5S — CID 64576493

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCn2cnnc2C1
InChIInChI=1S/C9H15N5S/c1-2-7(9(10)15)13-3-4-14-6-11-12-8(14)5-13/h6-7H,2-5H2,1H3,(H2,10,15)
InChIKeyGRXCTWZOXBDGRV-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.16
Rot. Bonds3

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide (PubChem CID 64576493) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide
PubChem CID64576493
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCn2cnnc2C1
InChIInChI=1S/C9H15N5S/c1-2-7(9(10)15)13-3-4-14-6-11-12-8(14)5-13/h6-7H,2-5H2,1H3,(H2,10,15)
InChIKeyGRXCTWZOXBDGRV-UHFFFAOYSA-N
XLogP0.16
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide (CID 64576493) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide is CCC(C(N)=S)N1CCn2cnnc2C1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide?
The InChIKey is GRXCTWZOXBDGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c1-2-7(9(10)15)13-3-4-14-6-11-12-8(14)5-13/h6-7H,2-5H2,1H3,(H2,10,15).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide has a molecular weight of 225.32 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butanethioamide is sourced from PubChem (CID 64576493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).