6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide

C7H6N6S — CID 3000616

IUPAC6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide
SMILESNC(=S)c1cncc(-n2cncn2)n1
InChIInChI=1S/C7H6N6S/c8-7(14)5-1-9-2-6(12-5)13-4-10-3-11-13/h1-4H,(H2,8,14)
InChIKeyVABVYYLEUUIEHJ-UHFFFAOYSA-N
MW206.23 g/mol
LogP-0.31
Rot. Bonds2

About 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide

6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide (PubChem CID 3000616) has the molecular formula C7H6N6S and a molecular weight of 206.23 g/mol. Its IUPAC name is 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide
PubChem CID3000616
Molecular FormulaC7H6N6S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide
SMILESNC(=S)c1cncc(-n2cncn2)n1
InChIInChI=1S/C7H6N6S/c8-7(14)5-1-9-2-6(12-5)13-4-10-3-11-13/h1-4H,(H2,8,14)
InChIKeyVABVYYLEUUIEHJ-UHFFFAOYSA-N
XLogP-0.31
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
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 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide?
The IUPAC name of 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide (CID 3000616) is 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide.
What is the SMILES notation for 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide?
The canonical SMILES for 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide is NC(=S)c1cncc(-n2cncn2)n1.
What is the InChIKey of 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide?
The InChIKey is VABVYYLEUUIEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6S/c8-7(14)5-1-9-2-6(12-5)13-4-10-3-11-13/h1-4H,(H2,8,14).
What are the key properties of 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide?
6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide has a molecular weight of 206.23 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-1-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 3000616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).