1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide

C8H9N7S — CID 114787716

IUPAC1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide
SMILESCc1nnc(-n2cnc(C(N)=S)n2)nc1C
InChIInChI=1S/C8H9N7S/c1-4-5(2)12-13-8(11-4)15-3-10-7(14-15)6(9)16/h3H,1-2H3,(H2,9,16)
InChIKeyYLMWBRHSAWKCEU-UHFFFAOYSA-N
MW235.28 g/mol
LogP-0.30
Rot. Bonds2

About 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide

1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 114787716) has the molecular formula C8H9N7S and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID114787716
Molecular FormulaC8H9N7S
Molecular Weight235.28 g/mol
Exact Mass235.06
IUPAC Name1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide
SMILESCc1nnc(-n2cnc(C(N)=S)n2)nc1C
InChIInChI=1S/C8H9N7S/c1-4-5(2)12-13-8(11-4)15-3-10-7(14-15)6(9)16/h3H,1-2H3,(H2,9,16)
InChIKeyYLMWBRHSAWKCEU-UHFFFAOYSA-N
XLogP-0.30
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide (CID 114787716) is 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide is Cc1nnc(-n2cnc(C(N)=S)n2)nc1C.
What is the InChIKey of 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is YLMWBRHSAWKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7S/c1-4-5(2)12-13-8(11-4)15-3-10-7(14-15)6(9)16/h3H,1-2H3,(H2,9,16).
What are the key properties of 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide?
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 235.28 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 114787716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).