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

C15H15BrN4OS — CID 2587004

IUPAC2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C15H15BrN4OS/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeyCNBPORHXQWELLN-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.67
Rot. Bonds5

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

2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2587004) has the molecular formula C15H15BrN4OS and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2587004
Molecular FormulaC15H15BrN4OS
Molecular Weight379.28 g/mol
Exact Mass378.01
IUPAC Name2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C15H15BrN4OS/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeyCNBPORHXQWELLN-UHFFFAOYSA-N
XLogP3.67
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.67
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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Related Compounds

2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684685
1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112774329
2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86719332
2-[2-(4-bromophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
CID 4788587
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684684
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26913860
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 96542426
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 854932

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2587004) is 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCCOc3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CNBPORHXQWELLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4OS/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 379.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2587004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).