6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H24N4OS — CID 60518332

IUPAC6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SCCOCC)nn2c1C
InChIInChI=1S/C15H24N4OS/c1-5-7-8-13-11(3)16-14-17-15(18-19(14)12(13)4)21-10-9-20-6-2/h5-10H2,1-4H3
InChIKeyFNBUFHFTKXBQPN-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.21
Rot. Bonds8

About 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 60518332) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID60518332
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SCCOCC)nn2c1C
InChIInChI=1S/C15H24N4OS/c1-5-7-8-13-11(3)16-14-17-15(18-19(14)12(13)4)21-10-9-20-6-2/h5-10H2,1-4H3
InChIKeyFNBUFHFTKXBQPN-UHFFFAOYSA-N
XLogP3.21
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.21
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 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 60518332) is 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1c(C)nc2nc(SCCOCC)nn2c1C.
What is the InChIKey of 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FNBUFHFTKXBQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-5-7-8-13-11(3)16-14-17-15(18-19(14)12(13)4)21-10-9-20-6-2/h5-10H2,1-4H3.
What are the key properties of 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 308.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(2-ethoxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 60518332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).