3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine

C18H16N6S — CID 7087497

IUPAC3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(Cn2nnc3c(SCc4cccnc4)ncnc32)cc1
InChIInChI=1S/C18H16N6S/c1-13-4-6-14(7-5-13)10-24-17-16(22-23-24)18(21-12-20-17)25-11-15-3-2-8-19-9-15/h2-9,12H,10-11H2,1H3
InChIKeyRLMUETYTBFRNJJ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.27
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine

3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (PubChem CID 7087497) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
PubChem CID7087497
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(Cn2nnc3c(SCc4cccnc4)ncnc32)cc1
InChIInChI=1S/C18H16N6S/c1-13-4-6-14(7-5-13)10-24-17-16(22-23-24)18(21-12-20-17)25-11-15-3-2-8-19-9-15/h2-9,12H,10-11H2,1H3
InChIKeyRLMUETYTBFRNJJ-UHFFFAOYSA-N
XLogP3.27
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine (CID 7087497) is 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is Cc1ccc(Cn2nnc3c(SCc4cccnc4)ncnc32)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
The InChIKey is RLMUETYTBFRNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c1-13-4-6-14(7-5-13)10-24-17-16(22-23-24)18(21-12-20-17)25-11-15-3-2-8-19-9-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine?
3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine has a molecular weight of 348.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7087497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).