1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide

C₇H₅ClN₆OS — CID 137008297

About 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 137008297) has the molecular formula C₇H₅ClN₆OS and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

• Compound Name: 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
• PubChem CID: 137008297
• Molecular Formula: C₇H₅ClN₆OS
• Molecular Weight: 256.68 g/mol
• Exact Mass: 255.99
• IUPAC Name: 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
• SMILES: NC(=S)c1ncn(-c2nc[nH]c(=O)c2Cl)n1
• InChI: InChI=1S/C7H5ClN6OS/c8-3-6(10-1-11-7(3)15)14-2-12-5(13-14)4(9)16/h1-2H,(H2,9,16)(H,10,11,15)
• InChIKey: JKMDVCQGCLJKKW-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.68
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?

The IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide (CID 137008297) is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide.

What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?

The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(-c2nc[nH]c(=O)c2Cl)n1.

What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?

The InChIKey is JKMDVCQGCLJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN6OS/c8-3-6(10-1-11-7(3)15)14-2-12-5(13-14)4(9)16/h1-2H,(H2,9,16)(H,10,11,15).

What are the key properties of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 256.68 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 137008297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137008297 — identifiers, structure, computed properties (public domain)

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