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

C8H7N5S — CID 24696176

IUPAC2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1-n1cncn1
InChIInChI=1S/C8H7N5S/c9-7(14)6-2-1-3-11-8(6)13-5-10-4-12-13/h1-5H,(H2,9,14)
InChIKeyIKKXFGBQJOUNAS-UHFFFAOYSA-N
MW205.25 g/mol
LogP0.30
Rot. Bonds2

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

2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide (PubChem CID 24696176) has the molecular formula C8H7N5S and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
PubChem CID24696176
Molecular FormulaC8H7N5S
Molecular Weight205.25 g/mol
Exact Mass205.04
IUPAC Name2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1-n1cncn1
InChIInChI=1S/C8H7N5S/c9-7(14)6-2-1-3-11-8(6)13-5-10-4-12-13/h1-5H,(H2,9,14)
InChIKeyIKKXFGBQJOUNAS-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 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide (CID 24696176) is 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide is NC(=S)c1cccnc1-n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
The InChIKey is IKKXFGBQJOUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5S/c9-7(14)6-2-1-3-11-8(6)13-5-10-4-12-13/h1-5H,(H2,9,14).
What are the key properties of 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide?
2-(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 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 24696176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).