5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione

C7H6FN5S — CID 130900382

IUPAC5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
SMILESCn1ncnc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C7H6FN5S/c1-13-6(10-3-11-13)5-4(8)2-9-7(14)12-5/h2-3H,1H3,(H,9,12,14)
InChIKeyRNJZLRNWHMEYSK-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.07
Rot. Bonds1

About 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione

5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione (PubChem CID 130900382) has the molecular formula C7H6FN5S and a molecular weight of 211.23 g/mol. Its IUPAC name is 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
PubChem CID130900382
Molecular FormulaC7H6FN5S
Molecular Weight211.23 g/mol
Exact Mass211.03
IUPAC Name5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
SMILESCn1ncnc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C7H6FN5S/c1-13-6(10-3-11-13)5-4(8)2-9-7(14)12-5/h2-3H,1H3,(H,9,12,14)
InChIKeyRNJZLRNWHMEYSK-UHFFFAOYSA-N
XLogP1.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidin-2-one
CID 133628215
6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
CID 130648703
5-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrazine-2-thione
CID 137195872

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione (CID 130900382) is 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione is Cn1ncnc1-c1[nH]c(=S)ncc1F.
What is the InChIKey of 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
The InChIKey is RNJZLRNWHMEYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN5S/c1-13-6(10-3-11-13)5-4(8)2-9-7(14)12-5/h2-3H,1H3,(H,9,12,14).
What are the key properties of 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione?
5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione has a molecular weight of 211.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 130900382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).