1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide

C9H8N8OS — CID 66276857

IUPAC1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide
SMILESCc1nc(-n2cnc(C(N)=S)n2)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H8N8OS/c1-4-12-5(2-6-13-14-9(18)17(4)6)16-3-11-8(15-16)7(10)19/h2-3H,1H3,(H2,10,19)(H,14,18)
InChIKeyUMFJZIGCAMCFMY-UHFFFAOYSA-N
MW276.29 g/mol
LogP-1.06
Rot. Bonds2

About 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide

1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 66276857) has the molecular formula C9H8N8OS and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID66276857
Molecular FormulaC9H8N8OS
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Name1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide
SMILESCc1nc(-n2cnc(C(N)=S)n2)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H8N8OS/c1-4-12-5(2-6-13-14-9(18)17(4)6)16-3-11-8(15-16)7(10)19/h2-3H,1H3,(H2,10,19)(H,14,18)
InChIKeyUMFJZIGCAMCFMY-UHFFFAOYSA-N
XLogP-1.06
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide (CID 66276857) is 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide is Cc1nc(-n2cnc(C(N)=S)n2)cc2n[nH]c(=O)n12.
What is the InChIKey of 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is UMFJZIGCAMCFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8OS/c1-4-12-5(2-6-13-14-9(18)17(4)6)16-3-11-8(15-16)7(10)19/h2-3H,1H3,(H2,10,19)(H,14,18).
What are the key properties of 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide?
1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 276.29 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 66276857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).