5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C15H16N4OS — CID 3723312

IUPAC5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccccc3)nc2n1
InChIInChI=1S/C15H16N4OS/c1-11-10-12(2)19-14(16-11)17-15(18-19)21-9-8-20-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyPFHALZMAJQIQSS-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.91
Rot. Bonds5

About 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3723312) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3723312
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccccc3)nc2n1
InChIInChI=1S/C15H16N4OS/c1-11-10-12(2)19-14(16-11)17-15(18-19)21-9-8-20-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyPFHALZMAJQIQSS-UHFFFAOYSA-N
XLogP2.91
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3723312) is 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCCOc3ccccc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PFHALZMAJQIQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11-10-12(2)19-14(16-11)17-15(18-19)21-9-8-20-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 300.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(2-phenoxyethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3723312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).