3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione

C8H10N6S — CID 64572171

IUPAC3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnc(Cn2c(N)n[nH]c2=S)cn1
InChIInChI=1S/C8H10N6S/c1-5-2-11-6(3-10-5)4-14-7(9)12-13-8(14)15/h2-3H,4H2,1H3,(H2,9,12)(H,13,15)
InChIKeyLBACMOGOOWOMEM-UHFFFAOYSA-N
MW222.28 g/mol
LogP0.67
Rot. Bonds2

About 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64572171) has the molecular formula C8H10N6S and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID64572171
Molecular FormulaC8H10N6S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnc(Cn2c(N)n[nH]c2=S)cn1
InChIInChI=1S/C8H10N6S/c1-5-2-11-6(3-10-5)4-14-7(9)12-13-8(14)15/h2-3H,4H2,1H3,(H2,9,12)(H,13,15)
InChIKeyLBACMOGOOWOMEM-UHFFFAOYSA-N
XLogP0.67
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 64572171) is 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1cnc(Cn2c(N)n[nH]c2=S)cn1.
What is the InChIKey of 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LBACMOGOOWOMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6S/c1-5-2-11-6(3-10-5)4-14-7(9)12-13-8(14)15/h2-3H,4H2,1H3,(H2,9,12)(H,13,15).
What are the key properties of 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 222.28 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64572171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).