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

C7H5ClN6OS — CID 137008297

IUPAC1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2nc[nH]c(=O)c2Cl)n1
InChIInChI=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)
InChIKeyJKMDVCQGCLJKKW-UHFFFAOYSA-N
MW256.68 g/mol
LogP-0.36
Rot. Bonds2

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 Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID137008297
Molecular FormulaC7H5ClN6OS
Molecular Weight256.68 g/mol
Exact Mass255.99
IUPAC Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2nc[nH]c(=O)c2Cl)n1
InChIInChI=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)
InChIKeyJKMDVCQGCLJKKW-UHFFFAOYSA-N
XLogP-0.36
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
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 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).