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

C15H22N4OS — CID 86719332

IUPAC2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1
InChIInChI=1S/C15H22N4OS/c1-11-10-12(2)19-14(16-11)17-15(18-19)21-9-8-20-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
InChIKeyYCBUWSMQXGKOCO-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.18
Rot. Bonds5

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

2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 86719332) has the molecular formula C15H22N4OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID86719332
Molecular FormulaC15H22N4OS
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1
InChIInChI=1S/C15H22N4OS/c1-11-10-12(2)19-14(16-11)17-15(18-19)21-9-8-20-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3
InChIKeyYCBUWSMQXGKOCO-UHFFFAOYSA-N
XLogP3.18
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.18
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 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 86719332) is 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1.
What is the InChIKey of 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YCBUWSMQXGKOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-11-10-12(2)19-14(16-11)17-15(18-19)21-9-8-20-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3.
What are the key properties of 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 306.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 86719332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).