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

C11H12N6S — CID 64577343

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1N1CCn2cnnc2C1
InChIInChI=1S/C11H12N6S/c12-10(18)8-2-1-3-13-11(8)16-4-5-17-7-14-15-9(17)6-16/h1-3,7H,4-6H2,(H2,12,18)
InChIKeyPBIRPTWBNBUISV-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.33
Rot. Bonds2

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide (PubChem CID 64577343) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide
PubChem CID64577343
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1N1CCn2cnnc2C1
InChIInChI=1S/C11H12N6S/c12-10(18)8-2-1-3-13-11(8)16-4-5-17-7-14-15-9(17)6-16/h1-3,7H,4-6H2,(H2,12,18)
InChIKeyPBIRPTWBNBUISV-UHFFFAOYSA-N
XLogP0.33
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide (CID 64577343) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide is NC(=S)c1cccnc1N1CCn2cnnc2C1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide?
The InChIKey is PBIRPTWBNBUISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c12-10(18)8-2-1-3-13-11(8)16-4-5-17-7-14-15-9(17)6-16/h1-3,7H,4-6H2,(H2,12,18).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-3-carbothioamide has a molecular weight of 260.33 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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)pyridine-3-carbothioamide is sourced from PubChem (CID 64577343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).