5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C11H7ClN8S — CID 103077091

IUPAC5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C11H7ClN8S/c1-5-7(12)19-11-17-4-18-20(11)10(5)21-9-6-8(14-2-13-6)15-3-16-9/h2-4H,1H3,(H,13,14,15,16)
InChIKeyIVESDJPFMULDEU-UHFFFAOYSA-N
MW318.75 g/mol
LogP1.90
Rot. Bonds2

About 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 103077091) has the molecular formula C11H7ClN8S and a molecular weight of 318.75 g/mol. Its IUPAC name is 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID103077091
Molecular FormulaC11H7ClN8S
Molecular Weight318.75 g/mol
Exact Mass318.02
IUPAC Name5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1c(Cl)nc2ncnn2c1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C11H7ClN8S/c1-5-7(12)19-11-17-4-18-20(11)10(5)21-9-6-8(14-2-13-6)15-3-16-9/h2-4H,1H3,(H,13,14,15,16)
InChIKeyIVESDJPFMULDEU-UHFFFAOYSA-N
XLogP1.90
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 103077091) is 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(Cl)nc2ncnn2c1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IVESDJPFMULDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN8S/c1-5-7(12)19-11-17-4-18-20(11)10(5)21-9-6-8(14-2-13-6)15-3-16-9/h2-4H,1H3,(H,13,14,15,16).
What are the key properties of 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.75 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-7-(7H-purin-6-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 103077091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).