6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C8H7N7S — CID 142707150

IUPAC6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1nc(-c2cnc3n[nH]c(=S)n3c2)n[nH]1
InChIInChI=1S/C8H7N7S/c1-4-10-6(12-11-4)5-2-9-7-13-14-8(16)15(7)3-5/h2-3H,1H3,(H,14,16)(H,10,11,12)
InChIKeyBSDJHHSHMWZUBU-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.88
Rot. Bonds1

About 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 142707150) has the molecular formula C8H7N7S and a molecular weight of 233.26 g/mol. Its IUPAC name is 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

Compound Name6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
PubChem CID142707150
Molecular FormulaC8H7N7S
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1nc(-c2cnc3n[nH]c(=S)n3c2)n[nH]1
InChIInChI=1S/C8H7N7S/c1-4-10-6(12-11-4)5-2-9-7-13-14-8(16)15(7)3-5/h2-3H,1H3,(H,14,16)(H,10,11,12)
InChIKeyBSDJHHSHMWZUBU-UHFFFAOYSA-N
XLogP0.88
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(5-methyl-1H-1,2,4-triazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
CID 59233287
2-imino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-1-carbothioamide
CID 123434713

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 142707150) is 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.
What is the SMILES notation for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The canonical SMILES for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is Cc1nc(-c2cnc3n[nH]c(=S)n3c2)n[nH]1.
What is the InChIKey of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The InChIKey is BSDJHHSHMWZUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N7S/c1-4-10-6(12-11-4)5-2-9-7-13-14-8(16)15(7)3-5/h2-3H,1H3,(H,14,16)(H,10,11,12).
What are the key properties of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 233.26 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 142707150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).