7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

C12H9ClN4S — CID 19889046

IUPAC7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCc1cc(-c2cccc(Cl)c2)n2[nH]c(=S)nc2n1
InChIInChI=1S/C12H9ClN4S/c1-7-5-10(8-3-2-4-9(13)6-8)17-11(14-7)15-12(18)16-17/h2-6H,1H3,(H,16,18)
InChIKeyMMHLYFQOQZLMGT-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.42
Rot. Bonds1

About 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (PubChem CID 19889046) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
PubChem CID19889046
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCc1cc(-c2cccc(Cl)c2)n2[nH]c(=S)nc2n1
InChIInChI=1S/C12H9ClN4S/c1-7-5-10(8-3-2-4-9(13)6-8)17-11(14-7)15-12(18)16-17/h2-6H,1H3,(H,16,18)
InChIKeyMMHLYFQOQZLMGT-UHFFFAOYSA-N
XLogP3.42
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The IUPAC name of 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (CID 19889046) is 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.
What is the SMILES notation for 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The canonical SMILES for 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is Cc1cc(-c2cccc(Cl)c2)n2[nH]c(=S)nc2n1.
What is the InChIKey of 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The InChIKey is MMHLYFQOQZLMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c1-7-5-10(8-3-2-4-9(13)6-8)17-11(14-7)15-12(18)16-17/h2-6H,1H3,(H,16,18).
What are the key properties of 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione has a molecular weight of 276.75 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is sourced from PubChem (CID 19889046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).