6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide

C8H7N5S — CID 2746789

IUPAC6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C8H7N5S/c9-8(14)6-1-2-7(11-3-6)13-5-10-4-12-13/h1-5H,(H2,9,14)
InChIKeyZQBCPTJTJSANLG-UHFFFAOYSA-N
MW205.25 g/mol
LogP0.30
Rot. Bonds2

About 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide

6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide (PubChem CID 2746789) has the molecular formula C8H7N5S and a molecular weight of 205.25 g/mol. Its IUPAC name is 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
PubChem CID2746789
Molecular FormulaC8H7N5S
Molecular Weight205.25 g/mol
Exact Mass205.04
IUPAC Name6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C8H7N5S/c9-8(14)6-1-2-7(11-3-6)13-5-10-4-12-13/h1-5H,(H2,9,14)
InChIKeyZQBCPTJTJSANLG-UHFFFAOYSA-N
XLogP0.30
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)pyridine-3-carbothioamide?
The IUPAC name of 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide (CID 2746789) is 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide is NC(=S)c1ccc(-n2cncn2)nc1.
What is the InChIKey of 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
The InChIKey is ZQBCPTJTJSANLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5S/c9-8(14)6-1-2-7(11-3-6)13-5-10-4-12-13/h1-5H,(H2,9,14).
What are the key properties of 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide has a molecular weight of 205.25 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 2746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).