6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C16H23F3N4OS — CID 55996893

IUPAC6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SCCCOCC(F)(F)F)nn2c1C
InChIInChI=1S/C16H23F3N4OS/c1-4-5-7-13-11(2)20-14-21-15(22-23(14)12(13)3)25-9-6-8-24-10-16(17,18)19/h4-10H2,1-3H3
InChIKeyFMQJJRFMCMMJJU-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.14
Rot. Bonds9

About 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 55996893) has the molecular formula C16H23F3N4OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID55996893
Molecular FormulaC16H23F3N4OS
Molecular Weight376.45 g/mol
Exact Mass376.15
IUPAC Name6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1c(C)nc2nc(SCCCOCC(F)(F)F)nn2c1C
InChIInChI=1S/C16H23F3N4OS/c1-4-5-7-13-11(2)20-14-21-15(22-23(14)12(13)3)25-9-6-8-24-10-16(17,18)19/h4-10H2,1-3H3
InChIKeyFMQJJRFMCMMJJU-UHFFFAOYSA-N
XLogP4.14
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.14
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-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 55996893) is 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1c(C)nc2nc(SCCCOCC(F)(F)F)nn2c1C.
What is the InChIKey of 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FMQJJRFMCMMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4OS/c1-4-5-7-13-11(2)20-14-21-15(22-23(14)12(13)3)25-9-6-8-24-10-16(17,18)19/h4-10H2,1-3H3.
What are the key properties of 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 376.45 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5,7-dimethyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 55996893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).